A quantum chemistry investigation of a potential inhibitory drug against the dengue virus

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dc.contributor.authorOurique, G. S.
dc.contributor.authorVianna, Jéssica de Fátima
dc.contributor.authorLima Neto, José Xavier de
dc.contributor.authorOliveira, J. I. N.
dc.contributor.authorMauriz, Paulo Wilson
dc.contributor.authorVasconcelos, Manoel Silva de
dc.contributor.authorCaetano, E. W. S.
dc.contributor.authorFreire, V. N.
dc.contributor.authorAlbuquerque, Eudenilson Lins de
dc.contributor.authorFulco, Umberto Laico
dc.date.accessioned2020-09-22T17:48:07Z
dc.date.available2020-09-22T17:48:07Z
dc.date.issued2016
dc.description.resumoWe present an in silico study of the interaction energy between NS2B–NS3, a serine protease of the dengue virus (DENV), and the inhibitor benzoyl-norleucine-Lys-Arg-Arg-aldehyde (Bz-nKRR-H), a crucial step in the design and development of dengue's antiviral drugs, using quantum chemistry calculations based on the density functional theory (DFT) at the generalized gradient approximation (GGA). The interaction energies between the inhibitor Bz-nKRR-H and each amino acid belonging to the binding site was calculated through the molecular fragmentation with conjugate caps (MFCC) approach employing a dispersion corrected exchange-correlation functional. Besides the interaction energy, we also calculated the distances, types of molecular interactions, and the atomic groups involved in the process. Our results show that the interaction energy of the system reached convergence at 15.0 Å, with the central residues identified in this interaction radius, as well as their attraction/repulsion energies, all of them being important inputs to improve the effectiveness of antiviral drugs to avoid the dissemination of the dengue viruspt_BR
dc.identifier.citationOURIQUE, G. S.; VIANNA, J. F.; LIMA NETO, J. X.; OLIVEIRA, J. I. N.; MAURIZ, P. W.; VASCONCELOS, M. S.; CAETANO, E. W. S.; FREIRE, V. N.; ALBUQUERQUE, E. L.; FULCO, U. L.. A quantum chemistry investigation of a potential inhibitory drug against the dengue virus. Rsc Advances, [s.l.], v. 6, n. 61, p. 56562-56570, 2016. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2016/RA/C6RA10121F#!divAbstract. Acesso em: 08 Set. 2020. http://dx.doi.org/10.1039/c6ra10121fpt_BR
dc.identifier.doi10.1039/c6ra10121f
dc.identifier.issn2046-2069
dc.identifier.urihttps://repositorio.ufrn.br/jspui/handle/123456789/30155
dc.languageenpt_BR
dc.publisherRoyal Society of Chemistrypt_BR
dc.rightsAttribution-NonCommercial 3.0 Brazil*
dc.rights.urihttp://creativecommons.org/licenses/by-nc/3.0/br/*
dc.subjectNS2B–NS3pt_BR
dc.subjectDengue viruspt_BR
dc.titleA quantum chemistry investigation of a potential inhibitory drug against the dengue viruspt_BR
dc.typearticlept_BR

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