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Investigation of the interaction of 2-(2’-Hydroxyphenyl)-benzoxazoles and their derivatives with B-DNA by docking and molecular dynamics

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Investigation of the interaction of 2-(2’-Hydroxyphenyl)-benzoxazoles and their derivatives with B-DNA by docking and molecular dynamics

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Título Investigation of the interaction of 2-(2’-Hydroxyphenyl)-benzoxazoles and their derivatives with B-DNA by docking and molecular dynamics
Outro título Investigation of the interaction of 2-(2’-Hydroxyphenyl)-benzoxazoles and their derivatives with B-DNA by docking and molecular dynamics
Autor Grasel, Fábio dos Santos
Oliveira, Tiago Espinosa de
Netz, Paulo Augusto
Abstract In this work we carried out a study covering conformational analysis, docking calculations and molecular dynamics (MD) simulations of six excited state intramolecular proton transfer (ESIPT)-fluorescent 2-(2’-hydroxyphenyl)-benzoxazoles, interacting with the Dickerson-Drew (d(CGCGAATTCGCG)2) dodecamer in B-DNA conformation. In the analysis of the molecular docking calculations, the derivatives with the -NH2 group in the phenolic ring presented the most favorable interaction energies with the DNA, and the scores were even more favorable for the ligands containing the -NO2 group as substituent in the benzoxazolic ring. In the analysis of the MD simulations, the complexes showed stable interactions, with minimal induced structural distortions in the DNA, being the largest increase of the Rise parameter when the ligands were intercalated, and also the unwinding of Twist. During all simulations, the ligands showed stable interactions with the oligonucleotide, without denaturation. Considering these interactions and the peculiar photophysical properties of this class of molecules, they could be used as biological probes.
Contido em Journal of the Brazilian Chemical Society. São Paulo. Vol. 26, no. 3 (Mar. 2015), p. 420-433
Assunto Benzazóis
Derivados benzazólicos
Dinamica molecular
Docagem molecular
[en] B-DNA
[en] Benzazoles-derivatives
[en] Molecular docking
[en] Molecular dynamics
Origem Nacional
Tipo Artigo de periódico
URI http://hdl.handle.net/10183/132524
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