Publications

@article{Chachlaki:tk4074,

title = {catena-Poly[oxidanium [tris{mu-[amino(iminio)methyl]phosphonato}zincate(II)]]},

author = {Elpiniki Chachlaki and Duane Choquesillo-Lazarte and Konstantinos D. Demadis},

url = {https://doi.org/10.1107/S2414314622002474},

doi = {10.1107/S2414314622002474},

year  = {2022},

date = {2022-03-01},

urldate = {2022-03-01},

journal = {IUCrData},

volume = {7},

number = {3},

pages = {x220247},

abstract = {The crystal structure of the anionic zinc--[amino-(iminio)meth-yl]phospho-nate one-dimensional coordination polymer, Zn-AIMP, is reported; the negative charge is balanced by an oxidanium cation (H$sb 3$O$sp +$) to give the composition (H$sb 3$O)[Zn(CH$sb 4$N$sb 2$PO$sb 3$)$sb 3$]$sb it n$. The building unit of the coordination polymer comprises a divalent Zn$sp 2+$ cation (site symmetry øverline3..) and three [amino(iminio)meth-yl]phospho-nate mono-anionic ligands (point group symmetry it m). The AIMP ligand exists in a zwitterionic form with a total charge $-$1 as the phospho-nate is fully deprotonated (--PO$sb 3$$sp 2$-$$), while the amino-(iminio)methyl moiety is protonated (H$sb 2$N---C---NH$sb 2$$sp +$).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Chachlaki:tx4001,

title = {5-Phenyl-3-(2-phosphono-eth-yl)-1,2,3-triazol-1-ium chloride},

author = {Elpiniki Chachlaki and Duane Choquesillo-Lazarte and Konstantinos D. Demadis},

url = {https://doi.org/10.1107/S2414314622001894},

doi = {10.1107/S2414314622001894},

year  = {2022},

date = {2022-02-01},

journal = {IUCrData},

volume = {7},

number = {2},

pages = {x220189},

abstract = {The new triazole-functionalized phospho-nic acid 5-phenyl-3-(2-phosphono-eth-yl)-1,2,3-triazol-1-ium chloride, C$sb 10$H$sb 13$N$sb 3$O$sb 3$P$sp +$$cdot$Cl$sp $-$$ (PTEPHCl), was synthesized by the `click' reaction of the alkyl azide diethyl-(2-azido-eth-yl)phospho-nate with phenyl-acetyl-ene to give the dieth-yl[2-(4-phenyl-1it H-1,2,3-triazol-1-yl)eth-yl]phospho-nate ester, which was then hydrolyzed under acidic conditions (HCl) to give the `free' phospho-nic acid. The use of HCl for the hydrolysis caused protonation of the triazole ring, rendering the compound cationic, charged-balanced by a Cl$sp $-$$ anion. There are extensive hydrogen-bonding inter-actions in the structure of PTEPHCl, involving the phospho-nic acid (--PO$sb 3$H$sb 2$) group, the triazolium ring and the Cl$sp $-$$ anion.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PATEL2022115609,

title = {Synthesis, single crystal structures, DFT and in vitro anti oxidant superoxide dismutase studies of copper(II) complexes derived from the di-(2-picolyl)amine and co-ligands: Promising antioxidants},

author = {Satish K. Patel and Ram N. Patel and Abhay K. Patel and Neetu Patel and I. Coloma and M. Cortijo and S. Herrero and D. Choquesillo-Lazarte},

url = {https://www.sciencedirect.com/science/article/pii/S027753872100591X},

doi = {https://doi.org/10.1016/j.poly.2021.115609},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Polyhedron},

volume = {212},

pages = {115609},

abstract = {Three new copper(II) complexes, [Cu(DPA)(ClO4)2(H2O)]MAP 1, [Cu(DPA)(ImH)(ClO4)2] 2 and [Cu2(DPA)2(2COO−)(ClO4)2]H2O 3 (where},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.inorgchem.1c02864,

title = {Catalytic Performance and Electrophoretic Behavior of an Yttrium–Organic Framework Based on a Tricarboxylic Asymmetric Alkyne},

author = {Juana M. Pérez and Sara Rojas and Amalia García-García and Helena Montes-Andrés and Cristina Ruiz Martínez and Manuel S. Romero-Cano and Duane Choquesillo-Lazarte and Víctor Karim Abdelkader-Fernández and Manuel Pérez-Mendoza and Javier Cepeda and Antonio Rodríguez-Diéguez and Ignacio Fernández},

url = {https://doi.org/10.1021/acs.inorgchem.1c02864},

doi = {10.1021/acs.inorgchem.1c02864},

year  = {2022},

date = {2022-01-01},

journal = {Inorganic Chemistry},

volume = {61},

number = {3},

pages = {1377-1384},

abstract = {A new Y-based metal–organic framework (MOF) GR-MOF-6 with a chemical formula of [YL(DMF)2]·(DMF)n H3L = 5-[(4-carboxyphenyl)ethynyl] isophthalic acid; DMF = N,N-dimethylformamide has been prepared by a solvothermal route. Structural characterization reveals that this novel material is a three-dimensional MOF in which the coordination of the tritopic ligand to Y(III) metal ions leads to an intercrossing channel system extending over three dimensions. This material has proven to be a very efficient catalyst in the cyanosilylation of carbonyls, ranking second in catalytic activity among the reported rare earth metal-based MOFs described so far but with the lowest required catalyst loading. In addition, its electrophoretic behavior has been studied in depth, providing a zero-charge point between pH 4 and 5, a peak electrophoretic mobility of −1.553 μm cm V–1 s–1, and a ζ potential of −19.8 mV at pH 10.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D1CC04404D,

title = {A gliclazide complex based on palladium towards Alzheimer's disease: promising protective activity against Aβ-induced toxicity in C. elegans},

author = {Amalia García-García and Sara Rojas and Lorenzo Rivas-García and María D. Navarro-Hortal and Jose M. Romero-Márquez and José G. Fernández-Bolaños and Duane Choquesillo-Lazarte and Alfonso Salinas-Castillo and Óscar López and José L. Quiles and Antonio Rodríguez-Diéguez},

url = {http://dx.doi.org/10.1039/D1CC04404D},

doi = {10.1039/D1CC04404D},

year  = {2022},

date = {2022-01-01},

journal = {Chem. Commun.},

volume = {58},

pages = {1514-1517},

publisher = {The Royal Society of Chemistry},

abstract = {A new palladium coordination compound based on gliclazide with the chemical formula [Pd(glz)2] (where glz = gliclazide) has been synthesized and characterised. The structural characterization reveals that this material consists of mononuclear units formed by a Pd2+ ion coordinated to two molecules of the glz ligand, in which palladium ions exhibit a distorted plane-square coordination sphere. This novel material behaves like a good and selective inhibitor of butyrylcholinesterase, one of the most relevant therapeutic targets against Alzheimer's disease. Analysis of the enzyme kinetics showed a mixed mode of inhibition, the title compound being capable of interacting with both the free enzyme and the enzyme–substrate complex. Finally, the palladium compound shows promising protective activity against Aβ-induced toxicity in the Caenorhabditis elegans model, which has never been reported.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D1DT04065K,

title = {Rational design of carborane-based Cu2-paddle wheel coordination polymers for increased hydrolytic stability},

author = {Zhen Li and Duane Choquesillo-Lazarte and Julio Fraile and Clara Viñas and Francesc Teixidor and José G. Planas},

url = {http://dx.doi.org/10.1039/D1DT04065K},

doi = {10.1039/D1DT04065K},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Trans.},

volume = {51},

pages = {1137-1143},

publisher = {The Royal Society of Chemistry},

abstract = {A new unsymmetric carborane-based dicarboxylic linker provided a 1D Cu2-paddle wheel coordination polymer (2) with much higher hydrolytic stability than the corresponding 2D Cu2-paddle wheel polymer (1), obtained from a related more symmetrical carborane-based linker. Both 1 and 2 were used as efficient heterogeneous catalysts for a model aza-Michael reaction but only 2 can be reused several times without significant degradation in catalytic activity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nano12030562,

title = {Biomimetic Citrate-Coated Luminescent Apatite Nanoplatforms for Diclofenac Delivery in Inflammatory Environments},

author = {Sandra Maria Cano Plá and Annarita D’Urso and Jorge Fernando Fernández-Sánchez and Donato Colangelo and Duane Choquesillo-Lazarte and Riccardo Ferracini and Michela Bosetti and Maria Prat and Jaime Gómez-Morales},

doi = {10.3390/nano12030562 url = https://www.mdpi.com/2079-4991/12/3/562},

year  = {2022},

date = {2022-01-01},

journal = {Nanomaterials},

volume = {12},

number = {3},

pages = {562},

abstract = {Luminescent nanoparticles are innovative tools for medicine, allowing the imaging of cells and tissues, and, at the same time, carrying and releasing different types of molecules. We explored and compared the loading/release ability of diclofenac (COX-2 antagonist), in both undoped- and luminescent Terbium3+ (Tb3+)-doped citrate-coated carbonated apatite nanoparticles at different temperatures (25, 37, 40 °C) and pHs (7.4, 5.2). The cytocompatibility was evaluated on two osteosarcoma cell lines and primary human osteoblasts. Biological effects of diclofenac-loaded-nanoparticles were monitored in an in vitro osteoblast’s cytokine-induced inflammation model by evaluating COX-2 mRNA expression and production of PGE2. Adsorption isotherms fitted the multilayer Langmuir-Freundlich model. The maximum adsorbed amounts at 37 °C were higher than at 25 °C, and particularly when using the Tb3+ -doped particles. Diclofenac-release efficiencies were higher at pH 5.2, a condition simulating a local inflammation. The luminescence properties of diclofenac-loaded Tb3+ -doped particles were affected by pH, being the relative luminescence intensity higher at pH 5.2 and the luminescence lifetime higher at pH 7.4, but not influenced either by the temperature or by the diclofenac-loaded amount. Both undoped and Tb3+-doped nanoparticles were cytocompatible. In addition, diclofenac release increased COX-2 expression and decreased PGE2 production in an in vitro inflammation model. These findings evidence the potential of these nanoparticles for osteo-localized delivery of anti-inflammatory drugs and the possibility to localize the inflammation, characterized by a decrease in pH, by changes in luminescence.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{s22041664,

title = {Selectivity of Relative Humidity Using a CP Based on S-Block Metal Ions},

author = {Amalia García-García and Víctor Toral and José F. Quílez del Moral and Alberto Galisteo Pretel and Diego P. Morales and Alfonso Salinas-Castillo and Javier Cepeda and Duane Choquesillo-Lazarte and Marco Bobinger and José F. Salmerón and Almudena Rivadeneyra and Antonio Rodríguez-Diéguez},

url = {https://www.mdpi.com/1424-8220/22/4/1664},

doi = {10.3390/s22041664},

issn = {1424-8220},

year  = {2022},

date = {2022-01-01},

journal = {Sensors},

volume = {22},

number = {4},

abstract = {Herein, we present the syntheses of a novel coordination polymer (CP) based on the perylene-3,4,9,10-tetracarboxylate (pery) linkers and sodium metal ions. We have chosen sodium metal center with the aim of surmising the effect that the modification of the metal ion may have on the relative humidity (RH) experimental measurements of the material. We confirm the role of the ions in the functionalization of the deposited layer by modifying their selectivity towards moisture content, paving the way to the generation of sensitive and selective chemical sensors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{10.3389/fchem.2022.830511,

title = {Tris(2-Pyridylmethylamine)V(O)2 Complexes as Counter Ions of Diprotonated Decavanadate Anion: Potential Antineoplastic Activity},

author = {Nidia D. Corona-Motolinia and Beatriz Martínez-Valencia and Lisset Noriega and Brenda L. Sánchez-Gaytán and Francisco J. Melendez and Amalia García-García and Duane Choquesillo-Lazarte and Antonio Rodríguez-Diéguez and María Eugenia Castro and Enrique González-Vergara},

url = {https://www.frontiersin.org/article/10.3389/fchem.2022.830511},

doi = {10.3389/fchem.2022.830511},

issn = {2296-2646},

year  = {2022},

date = {2022-01-01},

journal = {Frontiers in Chemistry},

volume = {10},

abstract = {The synthesis and theoretical-experimental characterization of a novel diprotanated decavanadate is presented here due to our search for novel anticancer metallodrugs. Tris(2-pyridylmethyl)amine (TPMA), which is also known to have anticancer activity in osteosarcoma cell lines, was introduced as a possible cationic species that could act as a counterpart for the decavanadate anion. However, the isolated compound contains the previously reported vanadium (V) dioxido-tpma moieties, and the decavanadate anion appears to be diprotonated. The structural characterization of the compound was performed by infrared spectroscopy and single-crystal X-ray diffraction. In addition, DFT calculations were used to analyze the reactive sites involved in the donor-acceptor interactions from the molecular electrostatic potential maps. The level of theory mPW1PW91/6–31G(d)-LANL2DZ and ECP = LANL2DZ for the V atom was used. These insights about the compounds’ main interactions were supported by analyzing the noncovalent interactions utilizing the AIM and Hirshfeld surfaces approach. Molecular docking studies with small RNA fragments were used to assess the hypothesis that decavanadate’s anticancer activity could be attributed to its interaction with lncRNA molecules. Thus, a combination of three potentially beneficial components could be evaluated in various cancer cell lines.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PATEL2022132545,

title = {Copper hydrazone complexes with different nuclearties and geometries: Synthesis, characterization, single crystal structures, Hirshfeld analysis and superoxide dismutase mimetic activities},

author = {Satish K. Patel and Ram N. Patel and Abhay K. Patel and Neetu Patel and D. Choquesillo-Lazarte},

url = {https://www.sciencedirect.com/science/article/pii/S0022286022002186},

doi = {https://doi.org/10.1016/j.molstruc.2022.132545},

issn = {0022-2860},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Molecular Structure},

volume = {1257},

pages = {132545},

abstract = {Three new copper(II) hydrazone complexes [Cu(L)(neocuproine)]NO3 1, [Cu(L)(6-benzylaminopurine)ClO4] 2 and [Cu(L)μ(1,1-N3)Na(H2O)2] 3 with different nuclearties and geometries using acetic acid(2‑hydroxy-3‑methoxy-benzylidene)-hydrazide (HL) as proligand and neucuproine, 6-benzylaminopurine and sodium azide as co-ligands have been synthesized and characterized using several physico-chemical and spectral methods. Molecular structures of complexes were obtained by single crystal diffraction technique. The coordination sphere in complexes 1 and 2 can be illustrated as distorted square pyramidal geometry whereas 3 has distorted square planar geometry. Supramolecular structures were formed via different intermolecular interactions like hydrogen bondings and CH⋯π in 1, hydrogen bondings, CH⋯π and lp⋯π in 2 and hydrogen bondings, CH⋯π, lp⋯π and π⋯π(chelate-chelate) interactions in 3. The Hirshfeld surface analysis exhibited O⋯H, N⋯H and C⋯H interactions in all complexes. The optimized geometry of newly synthesized complexes were obtained by B3LYP/LANL2DZ model. From the differences in energies of frontier molecular orbitals (ΔEg), reactivity parameters like, ionization potential (IP), electron affinity (EA), electronegativity (χ), softness (S), hardness (η) and electrophilicity index (ω) were determined. In these complexes the Epr parameters (g-) showed the trend g∥>g⊥>2.0023, which is consistent with a dx2−y2 ground state in a square based geometry. Electrochemical properties also determined using cyclic voltammetry (CV) and differential pulse voltammetry (DPV). Additionally, superoxide dismutase catalytic activity measurements were performed by nitro blue tetrazolium chloride (NBT) assay in phosphate buffer. All complexes catalyzed the dismutation of superoxide at biological pH. Enhancement in the SOD activity of 2 can be credited to the coordinated poorly bound ClO4− ion which is easily replaced by O2·− ion.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{catal12030299,

title = {A Mixed Heterobimetallic Y/Eu-MOF for the Cyanosilylation and Hydroboration of Carbonyls},

author = {Estitxu Echenique-Errandonea and Mireya E. López-Vargas and Juana M. Pérez and Sara Rojas and Duane Choquesillo-Lazarte and José M. Seco and Ignacio Fernández and Antonio Rodríguez-Diéguez},

url = {https://www.mdpi.com/2073-4344/12/3/299},

doi = {10.3390/catal12030299},

year  = {2022},

date = {2022-01-01},

journal = {Catalysts},

volume = {12},

number = {3},

abstract = {Herein, to the best of our knowledge, the first heterobimetallic Y/Eu porous metal-organic framework (MOF), based on 3-amino-4-hydroxybenzoic acid (H2L) ligand, with the following formulae [Y3.5Eu1.5L6(OH)3(H2O)3]·12DMFn (in advance, namely Y/Eu-MOF), is described. The three-dimensional structure has been synthesized by solvothermal routes and thoroughly characterized, by means of single crystal X-ray diffraction, powder X-ray diffraction, electronic microscopy, ICP-AES, electrophoretic mobility, and FTIR spectra. Intriguingly, the porous nature allows for coordinated solvent molecules displacement, yielding unsaturated metal centers, which can act as a Lewis acid catalyst. This novel supramolecular entity has been tested in cyanosilylation and hydroboration reactions on carbonyl substrates of a diverse nature, exhibiting an extraordinary activity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acsami.1c21876,

title = {Exploiting the Multifunctionality of M2+/Imidazole–Etidronates for Proton Conductivity (Zn2+) and Electrocatalysis (Co2+, Ni2+) toward the HER, OER, and ORR},

author = {Álvaro Vílchez-Cózar and Eirini Armakola and Maria Gjika and Aurelia Visa and Montse Bazaga-García and Pascual Olivera-Pastor and Duane Choquesillo-Lazarte and David Marrero-López and Aurelio Cabeza and Rosario M. P. Colodrero and Konstantinos D. Demadis},

url = {https://doi.org/10.1021/acsami.1c21876},

doi = {10.1021/acsami.1c21876},

year  = {2022},

date = {2022-01-01},

journal = {ACS Applied Materials & Interfaces},

volume = {14},

number = {9},

pages = {11273-11287},

abstract = {This work deals with the synthesis and characterization of one-dimensional (1D) imidazole-containing etidronates, [M2(ETID)(Im)3]·nH2O (M = Co2+ and Ni2+; n = 0, 1, 3) and [Zn2(ETID)2(H2O)2](Im)2, as well as the corresponding Co2+/Ni2+ solid solutions, to evaluate their properties as multipurpose materials for energy conversion processes. Depending on the water content, metal ions in the isostructural Co2+ and Ni2+ derivatives are octahedrally coordinated (n = 3) or consist of octahedral together with dimeric trigonal bipyramidal (n = 1) or square pyramidal (n = 0) environments. The imidazole molecule acts as a ligand (Co2+, Ni2+ derivatives) or charge-compensating protonated species (Zn2+ derivative). For the latter, the proton conductivity is determined to be ∼6 × 10–4 S·cm–1 at 80 °C and 95% relative humidity (RH). By pyrolyzing in 5%H2–Ar at 700–850 °C, core–shell electrocatalysts consisting of Co2+-, Ni2+-phosphides or Co2+/Ni2+-phosphide solid solution particles embedded in a N-doped carbon graphitic matrix are obtained, which exhibit improved catalytic performances compared to the non-N-doped carbon materials. Co2+ phosphides consist of CoP and Co2P in variable proportions according to the used precursor and pyrolytic conditions. However, the Ni2+ phosphide is composed of Ni2P exclusively at high temperatures. Exploration of the electrochemical activity of these metal phosphides toward the oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) reveals that the anhydrous Co2(ETID)(Im)3 pyrolyzed at 800 °C (CoP/Co2P = 80/20 wt %) is the most active trifunctional electrocatalyst, with good integrated capabilities as an anode for overall water splitting (cell voltage of 1.61 V) and potential application in Zn–air batteries. This solid also displays a moderate activity for the HER with an overpotential of 156 mV and a Tafel slope of 79.7 mV·dec–1 in 0.5 M H2SO4. Ni2+- and Co2+/Ni2+-phosphide solid solutions show lower electrochemical performances, which are correlated with the formation of less active crystalline phases.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{TAPIADOR2022230,

title = {A novel Zn-based-MOF for efficient CO2 adsorption and conversion under mild conditions},

author = {Jesús Tapiador and Pedro Leo and Antonio Rodríguez-Diéguez and Duane Choquesillo-Lazarte and Guillermo Calleja and Gisela Orcajo},

url = {https://www.sciencedirect.com/science/article/pii/S0920586121005046},

doi = {https://doi.org/10.1016/j.cattod.2021.11.025},

issn = {0920-5861},

year  = {2022},

date = {2022-01-01},

journal = {Catalysis Today},

volume = {390-391},

pages = {230-236},

abstract = {A novel Zn-based-MOF material, called Zn-URJC-8, containing two different organic linkers, 2-aminoterephtallic acid and 4,4-bipyridyl, has been synthetized and used for catalytic purposes for the first time. The structure of Zn-URJC-8 has been determined by single-crystal X-ray diffraction (XRD) showing -NH2 groups inward-facing of narrow pores, providing the material with excellent properties as CO2 adsorbent. The good results obtained by means of carbon dioxide adsorption isotherms have demonstrated the high interaction between CO2 and -NH2 groups with a Qst value of 54 kJ/mol at low coverage. The Zn-URJC-8 material also display promising results as catalyst for CO2 transformation in added value products. Almost complete conversion of epichlorohydrin and CO2 in cycloaddition reaction has been achieved under mild conditions, and the influence of different radical groups coordinated to the epoxides has been evaluated on the reaction yield. The recyclability has been also tested and the structural integrity of the catalyst is maintained after several consecutive reaction cycles.},

note = {CIS-2021 Young Researchers},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nano12081257,

title = {Luminescent Citrate-Functionalized Terbium-Substituted Carbonated Apatite Nanomaterials: Structural Aspects, Sensitized Luminescence, Cytocompatibility, and Cell Uptake Imaging},

author = {Jaime Gómez-Morales and Raquel Fernández-Penas and Francisco Javier Acebedo-Martínez and Ismael Romero-Castillo and Cristóbal Verdugo-Escamilla and Duane Choquesillo-Lazarte and Lorenzo Degli Esposti and Yaiza Jiménez-Martínez and Jorge Fernando Fernández-Sánchez and Michele Iafisco and Houria Boulaiz},

url = {https://www.mdpi.com/2079-4991/12/8/1257},

doi = {10.3390/nano12081257},

issn = {2079-4991},

year  = {2022},

date = {2022-01-01},

journal = {Nanomaterials},

volume = {12},

number = {8},

abstract = {This work explores the preparation of luminescent and biomimetic Tb3+-doped citrate-functionalized carbonated apatite nanoparticles. These nanoparticles were synthesized employing a citrate-based thermal decomplexing precipitation method, testing a nominal Tb3+ doping concentration between 0.001 M to 0.020 M, and a maturation time from 4 h to 7 days. This approach allowed to prepare apatite nanoparticles as a single hydroxyapatite phase when the used Tb3+ concentrations were (i) ≤ 0.005 M at all maturation times or (ii) = 0.010 M with 4 h of maturation. At higher Tb3+ concentrations, amorphous TbPO4·nH2O formed at short maturation times, while materials consisting of a mixture of carbonated apatite prisms, TbPO4·H2O (rhabdophane) nanocrystals, and an amorphous phase formed at longer times. The Tb3+ content of the samples reached a maximum of 21.71 wt%. The relative luminescence intensity revealed an almost linear dependence with Tb3+ up to a maximum of 850 units. Neither pH, nor ionic strength, nor temperature significantly affected the luminescence properties. All precipitates were cytocompatible against A375, MCF7, and HeLa carcinogenic cells, and also against healthy fibroblast cells. Moreover, the luminescence properties of these nanoparticles allowed to visualize their intracellular cytoplasmic uptake at 12 h of treatment through flow cytometry and fluorescence confocal microscopy (green fluorescence) when incubated with A375 cells. This demonstrates for the first time the potential of these materials as nanophosphors for living cell imaging compatible with flow cytometry and fluorescence confocal microscopy without the need to introduce an additional fluorescence dye. Overall, our results demonstrated that Tb3+-doped citrate-functionalized apatite nanoparticles are excellent candidates for bioimaging applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{s22093392,

title = {Sensing Capacity in Dysprosium Metal-Organic Frameworks Based on 5-Aminoisophthalic Acid Ligand},

author = {Javier Cepeda and Isabel Blasco-Pascual and Sara Rojas and Duane Choquesillo-Lazarte and Francisco J. Guerrero-Arroyo and Diego P. Morales and Jose Ángel García and Antonio Rodríguez-Diéguez and Alfonso Salinas-Castillo},

url = {https://www.mdpi.com/1424-8220/22/9/3392},

doi = {10.3390/s22093392},

issn = {1424-8220},

year  = {2022},

date = {2022-01-01},

journal = {Sensors},

volume = {22},

number = {9},

abstract = {Two novel metal-organic frameworks (MOFs), based on dysprosium as the metal and the 5-aminoisophthalic acid (5aip) ligand, have been solvothermally synthesized, with the aim of studying and modulating their luminescence properties according to the variation of solvent in the structure. These materials display intense photo-luminescence properties in the solid state at room temperature. Interestingly, one fascinating sensory capacity of compound 2 regards obtaining a variation of the signal, depending on the solvent to which it is exposed. These results pave the way for a new generation of sensitive chemical sensors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{cryst12060798,

title = {Lidocaine Pharmaceutical Multicomponent Forms: A Story about the Role of Chloride Ions on Their Stability},

author = {Cristóbal Verdugo-Escamilla and Carolina Alarcón-Payer and Francisco Javier Acebedo-Martínez and Raquel Fernández-Penas and Alicia Domínguez-Martín and Duane Choquesillo-Lazarte},

url = {https://www.mdpi.com/2073-4352/12/6/798},

doi = {10.3390/cryst12060798},

issn = {2073-4352},

year  = {2022},

date = {2022-01-01},

journal = {Crystals},

volume = {12},

number = {6},

abstract = {In this investigation, three new crystal forms of lidocaine, and another three of lidocaine hydrochloride with hydroquinone, resorcinol, and pyrogallol were synthetised. All the new forms were characterised using multiple techniques, PXRD, SC-XRD, DSC, and FTIR. The stability of the forms was studied, and, for the more stable forms, i.e., (lidhcl) forms, the solubility was determined through FTIR analysis. The new crystalline forms obtained with (lidhcl) and the three coformers showed an interesting steric stabilisation mechanism of the oxidation of hydroxybenzenes and showed good physicochemical properties with respect to (lidhcl), constituting a mechanism of modulation of the physicochemical properties.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Acebedo-Martínez2022,

title = {Towards the Development of Novel Diclofenac Multicomponent Pharmaceutical Solids},

author = {F. J. Acebedo-Martínez and C. Alarcón-Payer and H. M. Barrales-Ruiz and J. Niclós-Gutiérrez and A. Domínguez-Martín and D. Choquesillo-Lazarte},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85137400086&doi=10.3390%2fcryst12081038&partnerID=40&md5=c257fc1d8f34ef80b4d23519f67f7305},

doi = {10.3390/cryst12081038},

year  = {2022},

date = {2022-01-01},

journal = {Crystals},

volume = {12},

number = {8},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Novel Polymorphic Cocrystals of the Non-Steroidal Anti-Inflammatory Drug Niflumic Acid: Expanding the Pharmaceutical Landscape},

author = {Francisco Javier Acebedo-Martínez and Carolina Alarcón-Payer and Antonio Frontera and Rafael Barbas and Rafel Prohens and Milena Di Crisci and Alicia Domínguez-Martín and Jaime Gómez-Morales and Duane Choquesillo-Lazarte },

doi = {10.3390/pharmaceutics13122140},

year  = {2021},

date = {2021-12-15},

journal = {Pharmaceutics},

volume = {13},

number = {12},

pages = {2140},

abstract = {Any time the pharmaceutical industry develops a new drug, potential polymorphic events must be thoroughly described, because in a crystalline pharmaceutical solid, different arrangements of the same active pharmaceutical ingredient can yield to very different physicochemical properties that might be crucial for its efficacy, such as dissolution, solubility, or stability. Polymorphism in cocrystal formulation cannot be neglected, either. In this work, two different cocrystal polymorphs of the non-steroidal anti-inflammatory drug niflumic acid and caffeine are reported. They have been synthesized by mechanochemical methods and thoroughly characterized in solid-state by powder and single crystal X-ray diffraction respectively, as well as other techniques such as thermal analyses, infrared spectroscopy and computational methods. Both theoretical and experimental results are in agreement, confirming a conformational polymorphism. The polymorph NIF–CAF Form I exhibits improved solubility and dissolution rate compared to NIF–CAF Form II, although Form II is significantly more stable than Form I. The conditions needed to obtain these polymorphs and their transition have been carefully characterized, revealing an intricate system. },

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Dicopper(Ii)-edta chelate as a bicephalic receptor model for a synthetic adenine nucleoside},

author = {M. E. García-Rubiño and A. Matilla-Hernández and A. Frontera and L. Lezama and J. Niclós-Gutiérrez and D. Choquesillo-Lazarte},

doi = {10.3390/ph14050426},

year  = {2021},

date = {2021-01-01},

journal = {Pharmaceuticals},

volume = {14},

abstract = {In the extensive field of metal ions, their interactions with nucleic acids, and their constituents, the main aim of this work is to develop a metal chelate suitable to recognize two molecules of an adenine nucleoside. For this purpose, the dinuclear chelate Cu2 (µ-EDTA) (ethylenediaminetetraacetate(4-) ion (EDTA)) is chosen as a bicephalic receptor model for N9-(2-hydroxyethyl)adenine (9heade). A one-pot synthesis is reported to obtain the compound [Cu2(µ2-EDTA)(9heade)2(H2O)4]·3H2O, which has been characterized by single-crystal X-ray diffraction and various spectral, thermal, and magnetic methods. The complex unit is a centro-symmetric molecule, where each Cu (II) center is chelated by a half-EDTA, and is further surrounded by an N7-dentate 9heade nucleoside and two non-equivalent trans-O-aqua molecules. The metal chelate-nucleoside molecular recognition is referred to as an efficient cooperation between the Cu-N7(9heade) coordination bond and a (9heade)N6-H···O(carboxyl, EDTA) interligand interaction. Theoretical calculations are also made to account for the relevance of this interaction. The extreme weakness with which each water molecule binds to the metal center disturbs the thermal stability and the infrared (FT-IR) and electron spin resonance (ESR) spectra of the compound.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Anti-cancer and anti-inflammatory activities of a new family of coordination compounds based on divalent transition metal ions and indazole-3-carboxylic acid},

author = {A. A. García-Valdivia and F. Jannus and A. García-García and D. Choquesillo-Lazarte and B. Fernández and M. Medina-O'donnell and J. A. Lupiáñez and J. Cepeda and F. J. Reyes-Zurita and A. Rodríguez-Diéguez},

doi = {10.1016/j.jinorgbio.2020.111308},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {215},

abstract = {A new family of mononuclear coordination compounds has been synthetized and characterized: [M(3-ind)2(H2O)2] (M = Co (1), Ni (2), Zn (3), Fe (4), Mn (5); 3-ind = indazole-3-carboxylate). These materials are mononuclear coordination compounds that possess strong hydrogen bond interactions. The anti-inflammatory effects of these compounds were assayed in lipopolysaccharide activated RAW 264.7 macrophages by inhibition of NO production. Moreover, the cytotoxicity of the complexes and the ligand in RAW 264.7 cells were determined for the first time. The most significant results were obtained for the compounds 4 and 5 reaching values of NO inhibition close to 80% at 48 h, and above to 90% at 72 h of treatment. The highest inhibitory effects on NO production were showed at the range 7–23 μg/mL for compounds 4 and 5. As a consequence, compounds 4 and 5 could be potential drugs due to the interesting anti-inflammatory properties showed. The anti-cancer potential of these compounds has been also tested against different tumor cell lines. The cytotoxicity of the ligand and of compounds 2 and 3 were assayed in three cell lines: HT29, colon cancer cells, Hep-G2, hepatoma cells and B16-F10 melanoma cells. The best results have been achieved with compound 2 in HepG2 and B16-F10 cell lines, being between 1.5 and 2 times more effective that the ligand in HepG2 cells, and B16-F10 cells. All in all, indazole-3-carboxylic acid is a promising ligand for the formation of coordination compounds with biochemical properties.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Masaryk2021,

title = {Structural and biological characterization of anticancer nickel(II) bis(benzimidazole) complex},

author = {L. Masaryk and B. Tesarova and D. Choquesillo-Lazarte and V. Milosavljevic and Z. Heger and P. Kopel},

doi = {10.1016/j.jinorgbio.2021.111395},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {217},

abstract = {In the present study, nickel(II) complex with 2-[2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]-1H-benzimidazole (tebb) of formula [Ni(tebb)2](ClO4)2 has been prepared and its structure was proved by X-ray crystallography. The central nickel atom is in deformed octahedral vicinity. Four nitrogen atoms of two ligands form plane of octahedral and sulfur atoms are in apical positions. Perchlorate anions are outside the coordination sphere. The coordination compound was tested for its biological activities in an array of in vitro assays. It was found that the synthesized complex possesses interesting biological activity, which is most likely related to its cell-type related uptake kinetics. The synthesized complex is readily uptaken by malignant MDA-MB-231 and CACO-2 cells with the lowest uptake by healthy Hs27 fibroblasts. The lowest IC50 values were obtained for MDA-MB-231 cells (5.2–12.7 μM), highlighting exceptional differential cytotoxicity (IC50 values for healthy fibroblasts were 38.6–51.5 μM). Furthermore, it was found the complex is capable to cause hydrolytic DNA cleavage, promotes an efficient DNA fragmentation and to trigger an extensive formation of intracellular reactive oxygen species. Overall, current work presents a synthesis of Ni(II) coordination compound with interesting biological behavior and with a promising potential to be further tested in pre-clinical models.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Vapour diffusion sitting drop method to induce nucleation of calcium phosphate on exfoliated graphene and graphene oxide flakes},

author = {F. J. Acebedo-Martínez and R. Fernández-Penas and C. Verdugo-Escamilla and D. Choquesillo-Lazarte and J. Gómez-Morales},

doi = {10.3390/cryst11070767},

year  = {2021},

date = {2021-01-01},

journal = {Crystals},

volume = {11},

abstract = {The preparation of graphene/apatite and graphene oxide/apatite hybrid nanocomposites has recently attracted great attention in the biomaterial community. The sitting drop vapor diffusion technique has been assessed as a preparative method for such nanocomposites in this work. The technique has been employed to induce heterogeneous nucleation and growth of calcium phosphate in the presence of exfoliated graphene and commercial graphene oxide flakes, both labeled with LAlanine. Exfoliated multilayered graphene flakes were produced by sonication-assisted liquidphase exfoliation of graphite. In both composites, the apatite nanocrystals displayed similar size and shape, but different labile and B-type carbonation contributions. Graphene and graphene oxide flakes also influenced the carbonation degree of the apatite, which was almost half that measured for the apatite blank, as well as the aggregation state of their composites. In this regard, those composites with graphene oxide formed larger aggregates because of their wider size distribution, with a high-volume percentage of nanosheets (of about 4 nm length). Overall, the method is very useful to prepare small amounts of nanocomposite with high reproducibility.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tuning the architectures and luminescence properties of Cu(i) compounds of phenyl and carboranyl pyrazoles: The impact of 2Dversus3D aromatic moieties in the ligand backbone},

author = {J. Soldevila-Sanmartín and E. Ruiz and D. Choquesillo-Lazarte and M. E. Light and C. Viñas and F. Teixidor and R. Núñez and J. Pons and J. G. Planas},

doi = {10.1039/d1tc01395e},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Materials Chemistry C},

volume = {9},

pages = {7643-7657},

abstract = {Incorporation of one or twoo-carborane moieties at the backbone of the pyrazole ring was achieved by lithiation and nucleophilic addition onto the corresponding 3,5-dimethyl-1-(2-toluene-p-sulfonyloxyethyl)pyrazole. Two monosubstituted carboranyl pyrazoles (L2andL3) and one disubstituted carboranyl pyrazole (L4) were synthesized and fully characterized. All new compounds, and the corresponding monosubstituted phenylderivative (L1) behave as N-type ligands upon coordination with CuI to afford different polynuclear Cu(i) compounds1-4. Compounds1-4were fully characterized and their molecular structures were determined by X-ray diffraction. It is noteworthy that whereas the pyrazolylphenyl ligandL1, withouto-carborane, provides a 1D coordination polymer (1), ligands containing carborane,L2-L3, affords 0D coordination compounds2and3, and disubstituted carboranyl pyrazole ligandL4gives rise to a 3D coordination polymer. The photoluminescence behaviour of compounds1-4has been investigated in the solid state and by TDDFT calculations for molecular compounds2and3. Complex2exhibits blue emission with a maximum at 483 nm and a high fluorescence quantum yield of 66.5%. According to TDDFT calculations the emission occurs from LUMO to HOMO−1 and HOMO−2 and deexcitation could be described as cluster-centred excited state of d-s transition in origin. This result contradicts previous studies of scarce tri-coordinated rhombohedral Cu(i) clusters, where it was assumed the origin of their emissions is (X + M)LCT in nature by analogy with tetra-coordinated rhombohedral Cu(i) clusters. Complex3exhibits very weak emission (ΦFof 5%) in the green region with a maximum at 517 nm, which according to TDDFT is through a3CC state. Calculations also show that, upon excitation,3suffers a notable distortion resulting in the total cleavage of the Cu4I4framework. This cleavage could be the cause of the relatively large Stokes shift observed for3. To the best of our knowledge, this is the first time that such behaviour is observed for this type of octahedral compounds. Additionally, the 1D polymer1exhibits weak fluorescence emission in the orange range with a maximum at 609 nm and a remarkable Stokes shift, whereas the 3D polymer4exhibits a similar emission to compound2, with a moderate quantum yield (ΦFof 13.7%).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Salcedo2021,

title = {Phase Transformation Dynamics in Sulfate-Loaded Lanthanide Triphosphonates. Proton Conductivity and Application as Fillers in PEMFCs},

author = {I. R. Salcedo and R. M. P. Colodrero and M. Bazaga-García and M. López-González and C. Del Río and K. Xanthopoulos and K. D. Demadis and G. B. Hix and A. D. Furasova and D. Choquesillo-Lazarte and P. Olivera-Pastor and A. Cabeza},

doi = {10.1021/acsami.1c01441},

year  = {2021},

date = {2021-01-01},

journal = {ACS Applied Materials and Interfaces},

volume = {13},

pages = {15279-15291},

abstract = {Phase transformation dynamics and proton conduction properties are reported for cationic layer-featured coordination polymers derived from the combination of lanthanide ions (Ln3+) with nitrilo-tris(methylenephosphonic acid) (H6NMP) in the presence of sulfate ions. Two families of materials are isolated and structurally characterized, i.e., [Ln2(H4NMP)2(H2O)4](HSO4)2·nH2O (Ln = Pr, Nd, Sm, Eu, Gd, Tb, Er, Yb; n = 4-5, Series I) and [Ln(H5NMP)]SO4·2H2O (Ln = Pr, Nd, Eu, Gd, Tb; Series II). Eu/Tb bimetallic solid solutions are also prepared for photoluminescence studies. Members of families I and II display high proton conductivity (10-3 and 10-2 S·cm-1 at 80 °C and 95% relative humidity) and are studied as fillers for Nafion-based composite membranes in PEMFCs, under operating conditions. Composite membranes exhibit higher power and current densities than the pristine Nafion membrane working in the range of 70-90 °C and 100% relative humidity and with similar proton conductivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Furosemide/non-steroidal anti-inflammatory drug–drug pharmaceutical solids: Novel opportunities in drug formulation},

author = {F. J. Acebedo-Martínez and C. Alarcón-Payer and L. Rodríguez-Domingo and A. Domínguez-Martín and J. Gómez-Morales and D. Choquesillo-Lazarte},

doi = {10.3390/cryst11111339},

year  = {2021},

date = {2021-01-01},

journal = {Crystals},

volume = {11},

abstract = {The design of drug–drug multicomponent pharmaceutical solids is one the latest drug development approaches in the pharmaceutical industry. Its purpose is to modulate the physicochemical properties of active pharmaceutical ingredients (APIs), most of them already existing in the market, achieving improved bioavailability properties, especially on oral administration drugs. In this work, our efforts are focused on the mechanochemical synthesis and thorough solid-state characterization of two drug–drug cocrystals involving furosemide and two different non-steroidal anti-inflammatory drugs (NSAIDs) commonly prescribed together: ethenzamide and piroxicam. Besides powder and single crystal X-ray diffraction, infrared spectroscopy and thermal analysis, stability, and solubility tests were performed on the new solid materials. The aim of this work was evaluating the physicochemical properties of such APIs in the new formulation, which revealed a solubility improvement regarding the NSAIDs but not in furosemide. Further studies need to be carried out to evaluate the drug–drug interaction in the novel multicomponent solids, looking for potential novel therapeutic alternatives.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Broadening the scope of high structural dimensionality nanomaterials using pyridine-based curcuminoids},

author = {L. Rodríguez-Cid and W. Qian and J. Iribarra-Araya and Á. Etcheverry-Berríos and E. Martínez-Olmos and D. Choquesillo-Lazarte and E. C. Sañudo and O. Roubeau and A. M. López-Periago and A. González-Campo and C. Domingo and N. Aliaga-Alcalde},

doi = {10.1039/d1dt00708d},

year  = {2021},

date = {2021-01-01},

journal = {Dalton Transactions},

volume = {50},

pages = {7056-7064},

abstract = {We present a new heteroditopic ligand (3pyCCMoid) that contains the typical skeleton of a curcuminoid (CCMoid) decorated with two 3-pyridyl groups. The coordination of 3pyCCMoid with ZnII centres results in a set of novel coordination polymers (CPs) that display different architectures and dimensionalities (from 1D to 3D). Our work analyses how synthetic methods and slight changes in the reaction conditions affect the formation of the final materials. Great efforts have been devoted toward understanding the coordination entities that provide high dimensional systems, with emphasis on the characterization of 2D materials, including analyses of different types of substrates, stability and exfoliation in water. Here, we foresee the great use of CCMoids in the field of CPs and emphasize 3pyCCMoid as a new-born linker.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {2-aminopyrimidinium decavanadate: Experimental and theoretical characterization, molecular docking, and potential antineoplastic activity},

author = {A. García-García and L. Noriega and F. J. Meléndez-Bustamante and M. E. Castro and B. L. Sánchez-Gaytán and D. Choquesillo-Lazarte and E. González-Vergara and A. Rodríguez-Diéguez},

doi = {10.3390/inorganics9090067},

year  = {2021},

date = {2021-01-01},

journal = {Inorganics},

volume = {9},

abstract = {The interest in decavanadate anions has increased in recent decades, since these clusters show interesting applications as varied as sensors, batteries, catalysts, or new drugs in medicine. Due to the capacity of the interaction of decavanadate with a variety of biological molecules because of its high negative charge and oxygen-rich surface, this cluster is being widely studied both in vitro and in vivo as a treatment for several global health problems such as diabetes mellitus, cancer, and Alzheimer’s disease. Here, we report a new decavanadate compound with organic molecules synthesized in an aqueous solution and structurally characterized by elemental analysis, infrared spectroscopy, thermogravimetric analysis, and single-crystal X-ray diffraction. The decavanadate anion was combined with 2-aminopyrimidine to form the compound [2-ampymH]6[V10O28]·5H2O (1). In the crystal lattice, organic molecules are stacked by π–π interactions, with a centroid-to-centroid distance similar to that shown in DNA or RNA molecules. Furthermore, computational DFT calculations of Compound 1 corroborate the hydrogen bond interaction between pyrimidine molecules and decavanadate anions, as well as the π–π stacking interactions between the central pyrimidine molecules. Finally, docking studies with test RNA molecules indicate that they could serve as other potential targets for the anticancer activity of decavanadate anion.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gómez-Morales20211,

title = {Crystallization, luminescence and cytocompatibility of hexagonal calcium doped terbium phosphate hydrate nanoparticles},

author = {J. Gómez-Morales and R. Fernández-Penas and I. Romero-Castillo and C. Verdugo-Escamilla and D. Choquesillo-Lazarte and A. D’urso and M. Prat and J. F. Fernández-Sánchez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85099872449&doi=10.3390%2fnano11020322&partnerID=40&md5=e174fae0070330dad1a1e67b90920ed1},

doi = {10.3390/nano11020322},

year  = {2021},

date = {2021-01-01},

journal = {Nanomaterials},

volume = {11},

number = {2},

pages = {1-19},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{app112311383,

title = {Calcium and Strontium Coordination Polymers as Controlled Delivery Systems of the Anti-Osteoporosis Drug Risedronate and the Augmenting Effect of Solubilizers},

author = {Maria Vassaki and Christina Kotoula and Petri Turhanen and Duane Choquesillo-Lazarte and Konstantinos D. Demadis},

doi = {10.3390/app112311383 url = https://www.mdpi.com/2076-3417/11/23/11383},

year  = {2021},

date = {2021-01-01},

urldate = {2021-01-01},

journal = {Applied Sciences},

volume = {11},

number = {23},

pages = {11383},

abstract = {Bisphosphonates (BPs) constitute a class of drugs used for the treatment of calcium- and bone-related disorders, including osteoporosis, Paget’s disease, etc. The presence of the anionic phosphonate groups endows them with the ability to act as ligands to metal ions. As a result, the synthesis of complexes or coordination polymers of various structural motifs can be accomplished. In this work, the 3rd generation BP drug risedronate (RIS) was combined with biologically acceptable alkaline earth metal ions (e.g., Ca2+ and Sr2+) in an effort to synthesize new materials. These metal-RIS compounds can operate as controlled delivery systems (CDSs) when exposed to appropriate experimental conditions, such as the low pH of the human stomach. CDS networks containing Ca2+ or Sr2+ and RIS were physicochemically and structurally characterized and were evaluated for their ability to release the free RIS drug during an acid-driven hydrolysis process. Due to the low solubility of RIS at low pH, cationic additives (linear polyethyleneimine and amine-terminated polyaminoamide dendrimer) were utilized as drug solubilizers. Based on the drug release results of this study, there was an attempt to correlate the drug release efficiency with the structural features of these CDSs.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mahmoudi2020,

title = {Supramolecular architectures of Mn(NCS)2 complexes with N'-(1-(pyridin-4-yl)ethylidene)picolinohydrazide and N'-(phenyl(pyridin-4-yl)methylene)isonicotinohydrazide},

author = {G. Mahmoudi and M. Kubicki and D. Choquesillo-Lazarte and B. Miroslaw and E. V. Alexandrov and P. N. Zolotarev and A. Frontera and D. A. Safin},

doi = {10.1016/j.poly.2020.114776},

year  = {2020},

date = {2020-01-01},

journal = {Polyhedron},

volume = {190},

abstract = {In this work we have synthesized and characterized new mononuclear heteroleptic discrete complexes [Mn(NCS)2(HLI)2(MeOH)2] (1), [Mn(NCS)2(HLI)2(EtOH)2] (2) and [Mn(NCS)2(HLII)2(EtOH)2] (3), fabricated from Mn(NCS)2 and N'-(1-(pyridin-4-yl)ethylidene)picolinohydrazide (HLI) and N'-(phenyl(pyridin-4-yl)methylene)isonicotinohydrazide (HLII) in MeOH or EtOH. All the obtained complexes are structurally similar, while complexes 1 and 2 are isostructural. The metal center in all the structures is six-coordinated and in a N4O2 geometry, formed by two monodentate ligands HLI or HLII, each exclusively linked through the 4-pyridil nitrogen atom, two N-coordinated NCS− anions and two O-coordinated molecules of MeOH or EtOH. Crystal packing of 1 and 2 are mainly dictated by the intermolecular O[sbnd]H∙∙∙O hydrogen bonds, while the crystal packing of 3 is mainly driven by the intermolecular O[sbnd]H∙∙∙N hydrogen bonds. The structures of 1–3 reveal the uninodal 1D chains with the 2C1 topology, when complex molecules are considered as a node and O[sbnd]H∙∙∙O (in 1 and 2) of O[sbnd]H∙∙∙N (in 3) hydrogen bonds are considered. Considering remaining non-covalent interactions, the resulting topology can be extended up to a four-connected uninodal sql (Shubnikov tetragonal plane net) topology. The multilevel topological description of the molecular packing of 1–3, when all van der Waals interactions are considered, reveal that the structures of 1 and 2 are assembled from a linear chain through square lattice to different 3D frameworks, while the structure of 3, although starts from the same linear chain, produces 3D frameworks skipping 2D topologies. Molecular surfaces of 1–3 are mainly described by intermolecular H∙∙∙H, H∙∙∙C, H∙∙∙N, H∙∙∙O and H∙∙∙S contacts. Self-assembled supramolecular dimers observed in the solid state of all compounds have been studied using density functional theory (DFT) calculations, molecular electrostatic potential (MEP) surfaces and the NCIplot index. Moreover, the interaction energy of each individual hydrogen bond has been estimated using the quantum theory of «atoms-in-molecules» (QTAIM).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Verdugo-Escamilla20201,

title = {Interconvertible hydrochlorothiazide–caffeine multicomponent pharmaceutical materials: A solvent issue},

author = {C. Verdugo-Escamilla and C. Alarcón-Payer and A. Frontera and F. J. Acebedo-Martínez and A. Domínguez-Martín and J. Gómez-Morales and D. Choquesillo-Lazarte},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096655981&doi=10.3390%2fcryst10121088&partnerID=40&md5=c14174fa8e0be36512ae95aeb45533d5},

doi = {10.3390/cryst10121088},

year  = {2020},

date = {2020-01-01},

journal = {Crystals},

volume = {10},

number = {12},

pages = {1-19},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{NunesCosta20207460,

title = {Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: The antiretroviral nevirapine as a case study},

author = {R. Nunes Costa and D. Choquesillo-Lazarte and S. L. Cuffini and E. Pidcock and L. Infantes},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096036268&doi=10.1039%2fd0ce00948b&partnerID=40&md5=770f137ba0cc799b8838647b3a9869f5},

doi = {10.1039/d0ce00948b},

year  = {2020},

date = {2020-01-01},

journal = {CrystEngComm},

volume = {22},

number = {43},

pages = {7460-7474},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Montes-Andrés202015733,

title = {Two isostructural URJC-4 materials: From hydrogen physisorption to heterogeneous reductive amination through hydrogen molecule activation at low pressure},

author = {H. Montes-Andrés and P. Leo and A. Muñoz and A. Rodríguez-Diéguez and G. Orcajo and D. Choquesillo-Lazarte and C. Martos and F. Martínez and J. A. Botas and G. Calleja},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85094179718&doi=10.1021%2facs.inorgchem.0c02127&partnerID=40&md5=aa7b12d7fedb6d51f9eeaff1ae7b182b},

doi = {10.1021/acs.inorgchem.0c02127},

year  = {2020},

date = {2020-01-01},

journal = {Inorganic Chemistry},

volume = {59},

number = {21},

pages = {15733-15740},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mahmoudi2020b,

title = {Supramolecular architectures of Mn(NCS)2 complexes with N'-(1-(pyridin-4-yl)ethylidene)picolinohydrazide and N'-(phenyl(pyridin-4-yl)methylene)isonicotinohydrazide},

author = {G. Mahmoudi and M. Kubicki and D. Choquesillo-Lazarte and B. Miroslaw and E. V. Alexandrov and P. N. Zolotarev and A. Frontera and D. A. Safin},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85090969691&doi=10.1016%2fj.poly.2020.114776&partnerID=40&md5=17b87aab50b0934ca9c28c67427bf125},

doi = {10.1016/j.poly.2020.114776},

year  = {2020},

date = {2020-01-01},

journal = {Polyhedron},

volume = {190},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Montes-Andrés20206707,

title = {Synthesis, Structural Features, and Hydrogen Adsorption Properties of Three New Flexible Sulfur-Containing Metal-Organic Frameworks},

author = {H. Montes-Andrés and P. Leo and G. Orcajo and A. Rodríguez-Diéguez and D. Choquesillo-Lazarte and C. Martos and J. Á. Botas and G. Calleja},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85095134612&doi=10.1021%2facs.cgd.0c00857&partnerID=40&md5=303a64970406213ddff9f3d3a96cfda9},

doi = {10.1021/acs.cgd.0c00857},

year  = {2020},

date = {2020-01-01},

journal = {Crystal Growth and Design},

volume = {20},

number = {10},

pages = {6707-6714},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Annang20206709,

title = {Strasseriolides A−D, A Family of Antiplasmodial Macrolides Isolated from the Fungus Strasseria geniculata CF-247251},

author = {F. Annang and G. Perez-Moreno and V. Gonzalez-Menendez and R. Lacret and I. Perez-Victoria and J. Martín and J. Cantizani and N. Pedro and D. Choquesillo-Lazarte and L. M. Ruiz-Perez and D. Gonzalez-Pacanowska and O. Genilloud and F. Vicente and F. Reyes},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85090491673&doi=10.1021%2facs.orglett.0c01665&partnerID=40&md5=16e873be1e1f5f98b3b46ba2480b2e6d},

doi = {10.1021/acs.orglett.0c01665},

year  = {2020},

date = {2020-01-01},

journal = {Organic Letters},

volume = {22},

number = {17},

pages = {6709-6713},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{García-García2020,

title = {Photoluminescence and in vitro cytotoxicity analysis in a novel mononuclear Zn(II) coordination compound based on bumetanide},

author = {A. García-García and E. Echenique-Errandonea and J. Cepeda and D. Choquesillo-Lazarte and J. M. Seco and A. Salinas-Castillo and M. Sánchez-Moreno and J. M. Méndez-Arriaga and A. Rodríguez-Diéguez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85084681110&doi=10.1016%2fj.ica.2020.119708&partnerID=40&md5=11df266eee13b823cec92c53885374e0},

doi = {10.1016/j.ica.2020.119708},

year  = {2020},

date = {2020-01-01},

journal = {Inorganica Chimica Acta},

volume = {509},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{García-Valdivia20209473,

title = {Rational design of an unusual 2D-MOF based on Cu(i) and 4-hydroxypyrimidine-5-carbonitrile as linker with conductive capabilities: A theoretical approach based on high-pressure XRD},

author = {A. A. García-Valdivia and F. J. Romero and J. Cepeda and D. P. Morales and N. Casati and A. J. Mota and L. A. Zotti and J. J. Palacios and D. Choquesillo-Lazarte and J. F. Salmerón and A. Rivadeneyra and A. Rodríguez-Diéguez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85089634781&doi=10.1039%2fd0cc03564e&partnerID=40&md5=08e19da347f72265ef184167bf000499},

doi = {10.1039/d0cc03564e},

year  = {2020},

date = {2020-01-01},

journal = {Chemical Communications},

volume = {56},

number = {66},

pages = {9473-9476},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Garcĺa-Valdivia20204550,

title = {Interpenetrated Luminescent Metal-Organic Frameworks based on 1 H-Indazole-5-carboxylic Acid},

author = {A. A. Garcĺa-Valdivia and M. Pérez-Mendoza and D. Choquesillo-Lazarte and J. Cepeda and B. Fernández and M. Souto and M. González-Tejero and J. A. Garcĺa and G. M. Espallargas and A. Rodrĺguez-Diéguez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087611172&doi=10.1021%2facs.cgd.0c00345&partnerID=40&md5=128e660f193d4b79b2c19d0950c14ad9},

doi = {10.1021/acs.cgd.0c00345},

year  = {2020},

date = {2020-01-01},

journal = {Crystal Growth and Design},

volume = {20},

number = {7},

pages = {4550-4560},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{García-García20201,

title = {Magnetic and luminescent properties of isostructural 2d coordination polymers based on 2-pyrimidinecarboxylate and lanthanide ions},

author = {A. García-García and A. Zabala-Lekuona and A. Goñi-Cárdenas and J. Cepeda and J. M. Seco and A. Salinas-Castillo and D. Choquesillo-Lazarte and A. Rodríguez-Diéguez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087403506&doi=10.3390%2fcryst10070571&partnerID=40&md5=d53871ed3ecc6986e8d3d5f4b3bff670},

doi = {10.3390/cryst10070571},

year  = {2020},

date = {2020-01-01},

journal = {Crystals},

volume = {10},

number = {7},

pages = {1-12},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{García-García2020c,

title = {In vitro evaluation of leishmanicidal properties of a new family of monodimensional coordination polymers based on diclofenac ligand},

author = {A. García-García and J. M. Méndez-Arriaga and R. Martín-Escolano and J. Cepeda and S. Gómez-Ruiz and A. Salinas-Castillo and J. M. Seco and M. Sánchez-Moreno and D. Choquesillo-Lazarte and A. B. Ruiz-Muelle and I. Fernández and C. Marín and A. Rodríguez-Diéguez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85083859953&doi=10.1016%2fj.poly.2020.114570&partnerID=40&md5=8af911b812e57b69112766f3c70b54b9},

doi = {10.1016/j.poly.2020.114570},

year  = {2020},

date = {2020-01-01},

journal = {Polyhedron},

volume = {184},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Chaari20202370,

title = {Anthracene-styrene-substituted: M -carborane derivatives: Insights into the electronic and structural effects of substituents on photoluminescence},

author = {M. Chaari and Z. Kelemen and D. Choquesillo-Lazarte and F. Teixidor and C. Viñas and R. Núñez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85090498568&doi=10.1039%2fd0qi00127a&partnerID=40&md5=7948818faf6e10b18d460efb560cb9fd},

doi = {10.1039/d0qi00127a},

year  = {2020},

date = {2020-01-01},

journal = {Inorganic Chemistry Frontiers},

volume = {7},

number = {12},

pages = {2370-2380},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{García-Valdivia2020,

title = {5-Aminopyridine-2-carboxylic acid as appropriate ligand for constructing coordination polymers with luminescence, slow magnetic relaxation and anti-cancer properties},

author = {A. A. García-Valdivia and J. Cepeda and B. Fernández and M. Medina-O'donnell and I. Oyarzabal and J. Parra and F. Jannus and D. Choquesillo-Lazarte and J. A. García and J. A. Lupiáñez and S. Gómez-Ruiz and F. Reyes-Zurita and A. Rodríguez-Diéguez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85083898148&doi=10.1016%2fj.jinorgbio.2020.111051&partnerID=40&md5=039eac1183e2c34329338559e658c834},

doi = {10.1016/j.jinorgbio.2020.111051},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Soldevila-Sanmartín2020,

title = {Dimeric metallacycles and coordination polymers: Zn(II), Cd(II) and Hg(II) complexes of two positional isomers of a flexible N,O-hybrid bispyrazole derived ligand},

author = {J. Soldevila-Sanmartín and M. Guerrero and D. Choquesillo-Lazarte and J. Giner Planas and J. Pons},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85080030249&doi=10.1016%2fj.ica.2020.119549&partnerID=40&md5=24d2956123728c2abc43a11e029a11ac},

doi = {10.1016/j.ica.2020.119549},

year  = {2020},

date = {2020-01-01},

journal = {Inorganica Chimica Acta},

volume = {506},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Vassaki20205166,

title = {Self-sacrificial MOFs for ultra-long controlled release of bisphosphonate anti-osteoporotic drugs},

author = {M. Vassaki and K. E. Papathanasiou and C. Hadjicharalambous and D. Chandrinou and P. Turhanen and D. Choquesillo-Lazarte and K. D. Demadis},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85084693011&doi=10.1039%2fd0cc00439a&partnerID=40&md5=b65943f4ce561e9db8a862e44b1eaa6c},

doi = {10.1039/d0cc00439a},

year  = {2020},

date = {2020-01-01},

journal = {Chemical Communications},

volume = {56},

number = {38},

pages = {5166-5169},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gan20208299,

title = {A Highly Water-Stable meta-Carborane-Based Copper Metal-Organic Framework for Efficient High-Temperature Butanol Separation},

author = {L. Gan and A. Chidambaram and P. G. Fonquernie and M. E. Light and D. Choquesillo-Lazarte and H. Huang and E. Solano and J. Fraile and C. Viñas and F. Teixidor and J. A. R. Navarro and K. C. Stylianou and J. G. Planas},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85084821103&doi=10.1021%2fjacs.0c01008&partnerID=40&md5=c8152e9b89851c51c521b5fbbc299e71},

doi = {10.1021/jacs.0c01008},

year  = {2020},

date = {2020-01-01},

journal = {Journal of the American Chemical Society},

volume = {142},

number = {18},

pages = {8299-8311},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Navas2020,

title = {Designing single-molecule magnets as drugs with dual anti-inflammatory and anti-diabetic effects},

author = {A. Navas and F. Jannus and B. Fernández and J. Cepeda and M. M. O’Donnell and L. Díaz-Ruiz and C. Sánchez-González and J. Llopis and J. M. Seco and E. Rufino-Palomares and J. Antonio Lupiáñez and S. Gómez-Ruiz and J. L. Quiles and M. Battino and D. Choquesillo-Lazarte and A. B. Ruiz-Muelle and I. Fernández and F. Reyes-Zurita and A. Rodríguez-Diéguez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85084276507&doi=10.3390%2fijms21093146&partnerID=40&md5=0476136637da375a2d993a695d8cca20},

doi = {10.3390/ijms21093146},

year  = {2020},

date = {2020-01-01},

journal = {International Journal of Molecular Sciences},

volume = {21},

number = {9},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Costa2020688,

title = {New Multicomponent Forms of the Antiretroviral Nevirapine with Improved Dissolution Performance},

author = {R. N. Costa and A. L. Reviglio and S. Siedler and S. G. Cardoso and Y. G. Linck and G. A. Monti and A. M. G. Carvalho and J. A. L. C. Resende and M. H. C. Chaves and H. V. A. Rocha and D. Choquesillo-Lazarte and L. Infantes and S. L. Cuffini},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85078295878&doi=10.1021%2facs.cgd.9b01129&partnerID=40&md5=ef44b2db1c7a63f04c76e9c4a9c504f2},

doi = {10.1021/acs.cgd.9b01129},

year  = {2020},

date = {2020-01-01},

journal = {Crystal Growth and Design},

volume = {20},

number = {2},

pages = {688-698},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jabalera2020,

title = {Eu-doped citrate-coated carbonated apatite luminescent nanoprobes for drug delivery},

author = {Y. Jabalera and F. Oltolina and M. Prat and C. Jimenez-Lopez and J. F. Fernández-Sánchez and D. Choquesillo-Lazarte and J. Gómez-Morales},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85078429061&doi=10.3390%2fnano10020199&partnerID=40&md5=a53ccb10bb7fdfc812e27c1e6756a632},

doi = {10.3390/nano10020199},

year  = {2020},

date = {2020-01-01},

journal = {Nanomaterials},

volume = {10},

number = {2},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ruiz-González2020,

title = {Molecular and supramolecular recognition patterns in ternary copper(II) or zinc(II) complexes with selected rigid-planar chelators and a synthetic adenine-nucleoside},

author = {N. Ruiz-González and M. E. García-Rubiño and A. Domínguez-Martín and D. Choquesillo-Lazarte and A. Franconetti and A. Frontera and A. Castiñeiras and J. M. González-Pérez and J. Niclós-Gutiérrez},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85075220582&doi=10.1016%2fj.jinorgbio.2019.110920&partnerID=40&md5=27f4889517a8579ce0ac5af46addabc5},

doi = {10.1016/j.jinorgbio.2019.110920},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {203},

keywords = {},

pubstate = {published},

tppubtype = {article}

}