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dc.contributor.authorGrasel, Fábio dos Santospt_BR
dc.contributor.authorOliveira, Tiago Espinosa dept_BR
dc.contributor.authorNetz, Paulo Augustopt_BR
dc.date.accessioned2016-01-29T02:48:10Zpt_BR
dc.date.issued2015pt_BR
dc.identifier.issn0103-5053pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/132524pt_BR
dc.description.abstractIn 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.en
dc.format.mimetypeapplication/pdf
dc.language.isoengpt_BR
dc.relation.ispartofJournal of the Brazilian Chemical Society. São Paulo. Vol. 26, no. 3 (Mar. 2015), p. 420-433pt_BR
dc.rightsOpen Accessen
dc.subjectBenzazóispt_BR
dc.subjectBenzazoles-derivativesen
dc.subjectDerivados benzazólicospt_BR
dc.subjectMolecular dockingen
dc.subjectDinâmica molecularpt_BR
dc.subjectMolecular dynamicsen
dc.subjectB-DNAen
dc.subjectDocagem molecularpt_BR
dc.titleInvestigation of the interaction of 2-(2’-Hydroxyphenyl)-benzoxazoles and their derivatives with B-DNA by docking and molecular dynamicspt_BR
dc.title.alternativeInvestigation of the interaction of 2-(2’-Hydroxyphenyl)-benzoxazoles and their derivatives with B-DNA by docking and molecular dynamics en
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb000982471pt_BR
dc.type.originNacionalpt_BR


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