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Deciphering the H-Bonding Preference on Nucleoside Molecular Recognition through Model Copper(II) Compounds
dc.contributor.author | Velo Gala, Inmaculada | |
dc.contributor.author | González Pérez, Josefa María | |
dc.contributor.author | Domínguez Martín, Alicia | |
dc.date.accessioned | 2021-04-28T12:22:27Z | |
dc.date.available | 2021-04-28T12:22:27Z | |
dc.date.issued | 2021-03-09 | |
dc.identifier.citation | Velo-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.uri | http://hdl.handle.net/10481/68169 | |
dc.description | This 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.description | The data presented in this study are available in this article or supplementary material. | es_ES |
dc.description | The 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.abstract | The 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.sponsorship | Agencia Estatal de Investigacion, Ministerio de Ciencia, Innovacion y Universidades (MICIU) from Spain | es_ES |
dc.description.sponsorship | European Commission PGC2018-102047-B-I00 CTQ2017-85821-R | es_ES |
dc.description.sponsorship | Junta de Andalucia FQM-283 | es_ES |
dc.description.sponsorship | University of Granada PPJIA2019-03 | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | MDPI | es_ES |
dc.rights | Atribución 3.0 España | * |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | Acyclovir | es_ES |
dc.subject | Molecular recognition | es_ES |
dc.subject | DFT | es_ES |
dc.subject | Non-covalent interactions | es_ES |
dc.subject | H-bonds | es_ES |
dc.title | Deciphering the H-Bonding Preference on Nucleoside Molecular Recognition through Model Copper(II) Compounds | es_ES |
dc.type | journal article | es_ES |
dc.rights.accessRights | open access | es_ES |
dc.identifier.doi | 10.3390/ph14030244 | |
dc.type.hasVersion | VoR | es_ES |