Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28477
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dc.creatorDeeb, Omar-
dc.creatorCunha, Elaine F. F. da-
dc.creatorCormanich, Rodrigo A.-
dc.creatorRamalho, Teodorico C.-
dc.creatorFreitas, Matheus P.-
dc.date.accessioned2018-01-26T12:49:49Z-
dc.date.available2018-01-26T12:49:49Z-
dc.date.issued2012-07-
dc.identifier.citationDEEB, O. et al. Computer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitors. Chemometrics and Intelligent Laboratory Systems, [S. l.], v. 116, p. 123-127, July 2012.pt_BR
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S0169743912001086#!pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/28477-
dc.description.abstractQuantitative structure–activity relationship (QSAR) studies were recently performed to model the bioactivities of two different series of non-peptide HIV-1 protease inhibitors. The sum of the substructures of these two compound classes giving rise to new actives can cause synergistic effects on bioactivities and enhanced pharmacokinetic parameters. Therefore, the two congeneric series were joined and a MIA-QSAR model was built and used to estimate the biological activities of new compounds derived from the miscellany of substructures of the most active compounds of both series. The QSAR model was validated through leave-one-out cross-validation and external validation, and its robustness attested by means of a Y-randomization test. One of the proposed compounds was very promising and, therefore, submitted to ADME evaluation, demonstrating improved properties in comparison to the existing compounds. Docking studies demonstrated the high affinity of the novel compound towards HIV-1 protease, especially due to interactions with catalytic Asp dyad, in agreement with the expected trend obtained by QSAR for the proposed compounds and by the experimental data of the most active ligands.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceChemometrics and Intelligent Laboratory Systemspt_BR
dc.subjectHIV-1 proteasept_BR
dc.subjectNon-peptide inhibitorspt_BR
dc.subjectMIA-QSARpt_BR
dc.subjectProtease de HIV-1pt_BR
dc.subjectInibidores não peptídicospt_BR
dc.titleComputer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitorspt_BR
dc.typeArtigopt_BR
Appears in Collections:DQI - Artigos publicados em periódicos

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