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dc.contributor.authorAlves, Sabrina Kelly Silva-
dc.contributor.authorSousa, Cássio Silva-
dc.contributor.authorViana, Edilanne Katrine Amparo-
dc.contributor.authorSouza, Hellen Cris Araújo-
dc.contributor.authorSouza, Maycon Douglas Araújo-
dc.contributor.authorRibeiro, Arthur Serejo Neves-
dc.contributor.authorVale, Vanessa de Sousa do-
dc.contributor.authorIslam, Muhammad Torequl-
dc.contributor.authorAraújo, Joabe Lima-
dc.contributor.authorRocha, Jefferson Almeida-
dc.date.accessioned2023-09-29T15:27:21Z-
dc.date.available2023-09-29T15:27:21Z-
dc.date.issued2023-09-27-
dc.identifier.citationALVES, Sabrina Kelly Silva et al. Bioactive components of Myracrodruon urundeuva against SARS-CoV-2: a computational study. Drugs and Drug Candidates, [S.l.], v. 2, n. 4, p. 781–795, 2023. DOI: https://doi.org/10.3390/ddc2040039. Disponível em: https://www.mdpi.com/2813-2998/2/4/39. Acesso em: 29 set. 2023.pt_BR
dc.identifier.urihttp://repositorio2.unb.br/jspui/handle/10482/46575-
dc.language.isoengpt_BR
dc.publisherMDPIpt_BR
dc.rightsAcesso Abertopt_BR
dc.titleBioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational studypt_BR
dc.typeArtigopt_BR
dc.subject.keywordAroeirapt_BR
dc.subject.keywordAcoplamento molecularpt_BR
dc.subject.keywordSARS-CoV-2pt_BR
dc.subject.keywordPropriedades farmacocinéticaspt_BR
dc.rights.license(CC BY) Copyright: © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/)pt_BR
dc.identifier.doihttps://doi.org/10.3390/ddc2040039pt_BR
dc.description.abstract1SARS-CoV-2 (severe acute respiratory distress syndrome coronavirus 2) is the causative agent for the novel coronavirus disease 2019 (COVID-19). It raises serious biosecurity questions due to its high contagious potential, thereby triggering rapid and efficient responses by the scientific community to take necessary actions against viral infections. Cumulative scientific evidence suggests that natural products remain one of the main sources for pharmaceutical consumption. It is due to their wide chemical diversity that they are able to fight against almost all kinds of diseases and disorders in humans and other animals. Knowing the overall facts, this study was carried out to investigate the chemical interactions between the active constituents of a promising medicinal plant, Myracrodruon urundeuva, and some specific proteins of SARS-CoV-2. For this, we used molecular docking to predict the most appropriate orientation by binding a molecule (a ligand) to its receptor (a protein). The best results were evaluated by screening their pharmacokinetic properties using the online tool pkCSM. Findings suggest that among 44 chemical compounds of M. urundeuva, agathisflavone, which is abundantly present in its leaf, exhibited excellent molecular affinity (−9.3 to −9.7 kcal.mol−1) with three functional proteins, namely, Spike, MPro, and RBD of SARS-CoV-2. In conclusion, M. urundeuva might be a good source of antiviral agents. Further studies are required to elucidate the exact mechanism of action of the bioactive compounds of M. urundeuva acting against SARS-CoV-2.pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-8424-8948pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4806-9192pt_BR
dc.contributor.affiliationFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnologypt_BR
dc.contributor.affiliationFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnologypt_BR
dc.contributor.affiliationFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnologypt_BR
dc.contributor.affiliationFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnologypt_BR
dc.contributor.affiliationFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnologypt_BR
dc.contributor.affiliationFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnologypt_BR
dc.contributor.affiliationFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnologypt_BR
dc.contributor.affiliationBangabandhu Sheikh Mujibur Rahman Science and Technology University, Department of Pharmacypt_BR
dc.contributor.affiliationUniversity of Brasília, Department of Genetics and Morphologypt_BR
dc.contributor.affiliationFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnologypt_BR
dc.description.unidadeInstituto de Ciências Biológicas (IB)pt_BR
dc.description.unidadeDepartamento de Genética e Morfologia (IB GEM)pt_BR
dc.description.ppgPrograma de Pós-Graduação em Nanociência e Nanobiotecnologiapt_BR
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