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dc.contributor.authorAraújo, Joabe Lima-
dc.contributor.authorSousa, Lucas Aires de-
dc.contributor.authorSousa, Alice O.-
dc.contributor.authorBastos, Ruan Sousa-
dc.contributor.authorSantos, Gardênia Taveira-
dc.contributor.authorLage, Mateus R.-
dc.contributor.authorStoyanov, Stanislav R.-
dc.contributor.authorPassos, Ionara Nayana Gomes-
dc.contributor.authorAzevedo, Ricardo Bentes de-
dc.contributor.authorRocha, Jefferson Almeida-
dc.date.accessioned2021-05-04T18:14:25Z-
dc.date.available2021-05-04T18:14:25Z-
dc.date.issued2021-
dc.identifier.citationARAÚJO, Joabe Lima et al. DFT, molecular docking, and ADME/Tox screening investigations of market‑available drugs against SARS‑CoV‑2. Journal of the Brazilian Chemical Society, v. 00, n. 00, p. 1-14, 2021. DOI: https://dx.doi.org/10.21577/0103-5053.20210061. Disponível em: http://static.sites.sbq.org.br/jbcs.sbq.org.br/pdf/2021-0030AR.pdf. Acesso em: 04 maio 2021.pt_BR
dc.identifier.urihttps://repositorio.unb.br/handle/10482/40805-
dc.language.isoInglêspt_BR
dc.publisherSociedade Brasileira de Químicapt_BR
dc.rightsAcesso Abertopt_BR
dc.titleDFT, molecular docking, and ADME/Tox screening investigations of market‑available drugs against SARS‑CoV‑2pt_BR
dc.typeArtigopt_BR
dc.subject.keywordMedicamentospt_BR
dc.subject.keywordCovid-19pt_BR
dc.subject.keywordSARS-CoV-2pt_BR
dc.subject.keywordDockingpt_BR
dc.subject.keywordTeoria do funcional da densidade (DFT)pt_BR
dc.rights.license(CC BY) - This is an open-access article distributed under the terms of the Creative Commons Attribution License.pt_BR
dc.identifier.doihttps://dx.doi.org/10.21577/0103-5053.20210061pt_BR
dc.description.abstract1A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized geometries were used in molecular docking simulations. In the docking study, the receiver was considered rigid and the drugs flexible. The Lamarckian genetic algorithm with global search and Pseudo-Solis and Wets with local search were adopted for docking. Absorption, distribution, metabolism, excretion and toxicological properties were obtained from the Pre-ADMET online server. In this series, the antiviral atazanavir showed the potential to inhibit the main protease of SARS-CoV-2, based on the free binding energy, inhibition constant, binding interactions and its favorable pharmacological properties. Therefore, we recommend carrying out further studies with in vitro tests and subsequent clinical tests to analyze its effectiveness in the treatment of SARS-CoV-2.pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4806-9192pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-8674-4307pt_BR
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