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dc.contributor.authorVelo Gala, Inmaculada
dc.contributor.authorGonzález Pérez, Josefa María 
dc.contributor.authorDomínguez Martín, Alicia 
dc.date.accessioned2021-04-28T12:22:27Z
dc.date.available2021-04-28T12:22:27Z
dc.date.issued2021-03-09
dc.identifier.citationVelo-Gala, I.; Barceló-Oliver, M.; Gil, D.M.; González-Pérez, J.M.; Castiñeiras, A.; Domínguez-Martín, A. Deciphering the H-Bonding Preference on Nucleoside Molecular Recognition through Model Copper(II) Compounds. Pharmaceuticals 2021, 14, 244. [https://doi.org/10.3390/ph14030244]es_ES
dc.identifier.urihttp://hdl.handle.net/10481/68169
dc.descriptionThis research was funded by Agencia Estatal de Investigación, Ministerio de Ciencia, Innovación y Universidades (MICIU) from Spain and co-funded with FEDER-EU (Projects No. PGC2018-102047-B-I00 and CTQ2017-85821-R); Junta de Andalucía (FQM-283), and University of Granada (Project ref. PPJIA2019-03).es_ES
dc.descriptionThe data presented in this study are available in this article or supplementary material.es_ES
dc.descriptionThe contribution of the undergraduate student Elisabet J. Muela Morales as well as the technical and human support provided by SGIker (UPV/EHU) is gratefully acknowledged. A.D.-M. and M.B.-O. acknowledge support from Cost Action CA18202—Network for Equilibria and Chemical Thermodynamics Advanced Research.es_ES
dc.description.abstractThe synthetic nucleoside acyclovir is considered an outstanding model of the natural nucleoside guanosine. With the purpose of deepening on the influence and nature of non-covalent interactions regarding molecular recognition patterns, three novel Cu(II) complexes, involving acyclovir (acv) and the ligand receptor N-(2-hydroxyethyl)ethylenediamine (hen), have been synthesized and thoroughly characterized. The three novel compounds introduce none, one or two acyclovir molecules, respectively. Molecular recognition has been evaluated using single crystal X-ray diffraction. Furthermore, theoretical calculations and other physical methods such as thermogravimetric analysis, infrared and UV-Vis spectroscopy, electron paramagnetic resonance and magnetic measurements have been used. Theoretical calculations are in line with experimental results, supporting the relevance of the [metal-N7(acv) + H-bond] molecular recognition pattern. It was also shown that (hen)O-H group is used as preferred H-donor when it is found within the basal coordination plane, since the higher polarity of the terminal (hen)O-H versus the N-H group favours its implication. Otherwise, when (hen)O-H occupies the distal coordination site, (hen)N-H groups can take over.es_ES
dc.description.sponsorshipAgencia Estatal de Investigacion, Ministerio de Ciencia, Innovacion y Universidades (MICIU) from Spaines_ES
dc.description.sponsorshipEuropean Commission PGC2018-102047-B-I00 CTQ2017-85821-Res_ES
dc.description.sponsorshipJunta de Andalucia FQM-283es_ES
dc.description.sponsorshipUniversity of Granada PPJIA2019-03es_ES
dc.language.isoenges_ES
dc.publisherMDPIes_ES
dc.rightsAtribución 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subjectAcyclovires_ES
dc.subjectMolecular recognitiones_ES
dc.subjectDFTes_ES
dc.subjectNon-covalent interactionses_ES
dc.subjectH-bondses_ES
dc.titleDeciphering the H-Bonding Preference on Nucleoside Molecular Recognition through Model Copper(II) Compoundses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses_ES
dc.identifier.doi10.3390/ph14030244
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones_ES


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Atribución 3.0 España
Except where otherwise noted, this item's license is described as Atribución 3.0 España