RT Journal Article
T1 Deciphering the H-Bonding Preference on Nucleoside Molecular Recognition through Model Copper(II) Compounds
A1 Velo Gala, Inmaculada
A1 Barceló Oliver, Miquel
A1 Gil, Diego M.
A1 González Pérez, Josefa María
A1 Campos Castiñeiras, 
A1 Castiñeiras Campos, Alfonso
A1 Domínguez Martín, Alicia
K1 Acyclovir
K1 Molecular recognition
K1 DFT
K1 Non-covalent interactions
K1 H-bonds
AB 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
PB MDPI
YR 2021
FD 2021
LK http://hdl.handle.net/10347/24794
UL http://hdl.handle.net/10347/24794
LA eng
NO Pharmaceuticals 2021, 14(3), 244; https://doi.org/10.3390/ph14030244
NO 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)
DS Minerva
RD 28 abr 2026