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

Araújo, Joabe Lima; Sousa, Lucas Aires de; Sousa, Alice O.; Bastos, Ruan Sousa; Santos, Gardênia Taveira; Lage, Mateus R.; Stoyanov, Stanislav R.; Passos, Ionara Nayana Gomes; Azevedo, Ricardo Bentes de; Rocha, Jefferson Almeida

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Campo DC	Valor	Idioma
dc.contributor.author	Araújo, Joabe Lima	-
dc.contributor.author	Sousa, Lucas Aires de	-
dc.contributor.author	Sousa, Alice O.	-
dc.contributor.author	Bastos, Ruan Sousa	-
dc.contributor.author	Santos, Gardênia Taveira	-
dc.contributor.author	Lage, Mateus R.	-
dc.contributor.author	Stoyanov, Stanislav R.	-
dc.contributor.author	Passos, Ionara Nayana Gomes	-
dc.contributor.author	Azevedo, Ricardo Bentes de	-
dc.contributor.author	Rocha, Jefferson Almeida	-
dc.date.accessioned	2021-05-04T18:14:25Z	-
dc.date.available	2021-05-04T18:14:25Z	-
dc.date.issued	2021	-
dc.identifier.citation	ARAÚJO, 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.uri	https://repositorio.unb.br/handle/10482/40805	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Sociedade Brasileira de Química	pt_BR
dc.rights	Acesso Aberto	pt_BR
dc.title	DFT, molecular docking, and ADME/Tox screening investigations of market‑available drugs against SARS‑CoV‑2	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Medicamentos	pt_BR
dc.subject.keyword	Covid-19	pt_BR
dc.subject.keyword	SARS-CoV-2	pt_BR
dc.subject.keyword	Docking	pt_BR
dc.subject.keyword	Teoria 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.doi	https://dx.doi.org/10.21577/0103-5053.20210061	pt_BR
dc.description.abstract1	A 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.orcid	https://orcid.org/0000-0002-4806-9192	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0001-8674-4307	pt_BR
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