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Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands
ArticleAbstract: The interaction of two isomers, equatorial (Eq) and axial (Ax), of the [Mo(η3-C3H5)Br(CO)2(phen)] mePalabras claves:Autores:Ángel Sánchez-González, Calhorda M.J., Elleuchi S., Gil A., Jarraya K., Lopez X., Ortiz De Luzuriaga I.Fuentes:scopusElucidating the intercalation of methylated 1,10-phenanthroline with DNA: The important weight of the CH/H interactions and the selectivity of CH/π and CH/n interactions
ArticleAbstract: Flat molecules like phenanthroline derivatives intercalate between base pairs of deoxyribonucleic acPalabras claves:Autores:Ángel Sánchez-González, Gil A.Fuentes:scopusNew insights on the interaction of phenanthroline based ligands and metal complexes and polyoxometalates with duplex dna and g-quadruplexes
ReviewAbstract: This work provides new insights from our team regarding advances in targeting canonical and non-canoPalabras claves:Artificial phosphoesterases, DNA, G-quadruplexes, intercalation, LS-DFT, Mo-oxo species, phenanthroline derivatives, Phosphoester hydrolysis catalysis, Polyoxometalates, Weak interactionsAutores:Ángel Sánchez-González, Bandeira N.A.G., Calhorda M.J., de Luzuriaga I.O., Elleuchi S., Gil A., Jarraya K., Lanuza J., Lopez X., Martins F.F.Fuentes:scopusInfluence of conventional hydrogen bonds in the intercalation of phenanthroline derivatives with DNA: The important role of the sugar and phosphate backbone
ArticleAbstract: The influence of hydrogen bonds in model intercalated systems between guanine-cytosine and adenine-tPalabras claves:DFT-D, DNA, phenanthroline derivatives, PM6-DH2, Weak interactionsAutores:Ángel Sánchez-González, Gil A., Grenut P.Fuentes:scopusUnraveling the Modulation of the Activity in Drugs Based on Methylated Phenanthroline When Intercalating between DNA Base Pairs
ArticleAbstract: Phenanthroline derivatives intercalate between base pairs of DNA and produce cytotoxic effects againPalabras claves:Autores:Ángel Sánchez-González, Branchadell V., Gil A.Fuentes:scopusUnravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands
ArticleAbstract: We have used near linear-scaling density functional theory (LS-DFT) methods including dispersion, foPalabras claves:Autores:Ángel Sánchez-González, Gil A., Lopez X., Ortiz De Luzuriaga I., Synoradzki W.Fuentes:scopusProbing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis**
ArticleAbstract: Phosphoester hydrolysis is an important chemical step in DNA repair. One archetypal molecular modelPalabras claves:artificial phophoesterases, DFT, DNA, phosphoester hydrolysis, polyoxometalateAutores:Ángel Sánchez-González, Bandeira N.A.G., Gil A., Lanuza J., Lopez X., Martins F.F., Miras H.N.Fuentes:scopus