DFT, molecular docking, and ADME/Tox screening investigations of market‑available drugs against SARS‑CoV‑2

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorAraújo, Joabe Lima-
Autor(es): dc.creatorSousa, Lucas Aires de-
Autor(es): dc.creatorSousa, Alice O.-
Autor(es): dc.creatorBastos, Ruan Sousa-
Autor(es): dc.creatorSantos, Gardênia Taveira-
Autor(es): dc.creatorLage, Mateus R.-
Autor(es): dc.creatorStoyanov, Stanislav R.-
Autor(es): dc.creatorPassos, Ionara Nayana Gomes-
Autor(es): dc.creatorAzevedo, Ricardo Bentes de-
Autor(es): dc.creatorRocha, Jefferson Almeida-
Data de aceite: dc.date.accessioned2021-10-14T18:07:58Z-
Data de disponibilização: dc.date.available2021-10-14T18:07:58Z-
Data de envio: dc.date.issued2021-05-04-
Data de envio: dc.date.issued2021-05-04-
Data de envio: dc.date.issued2020-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/40805-
Fonte completa do material: dc.identifierhttps://dx.doi.org/10.21577/0103-5053.20210061-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-4806-9192-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0001-8674-4307-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/624255-
Descrição: dc.descriptionA 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.-
Formato: dc.formatapplication/pdf-
Publicador: dc.publisherSociedade Brasileira de Química-
Direitos: dc.rightsAcesso Aberto-
Direitos: dc.rights(CC BY) - This is an open-access article distributed under the terms of the Creative Commons Attribution License.-
Palavras-chave: dc.subjectMedicamentos-
Palavras-chave: dc.subjectCovid-19-
Palavras-chave: dc.subjectSARS-CoV-2-
Palavras-chave: dc.subjectDocking-
Palavras-chave: dc.subjectTeoria do funcional da densidade (DFT)-
Título: dc.titleDFT, molecular docking, and ADME/Tox screening investigations of market‑available drugs against SARS‑CoV‑2-
Tipo de arquivo: dc.typelivro digital-
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