Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study

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Autor(es): dc.contributorFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology-
Autor(es): dc.contributorFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology-
Autor(es): dc.contributorFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology-
Autor(es): dc.contributorFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology-
Autor(es): dc.contributorFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology-
Autor(es): dc.contributorFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology-
Autor(es): dc.contributorFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology-
Autor(es): dc.contributorBangabandhu Sheikh Mujibur Rahman Science and Technology University, Department of Pharmacy-
Autor(es): dc.contributorUniversity of Brasília, Department of Genetics and Morphology-
Autor(es): dc.contributorFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology-
Autor(es): dc.creatorAlves, Sabrina Kelly Silva-
Autor(es): dc.creatorSousa, Cássio Silva-
Autor(es): dc.creatorViana, Edilanne Katrine Amparo-
Autor(es): dc.creatorSouza, Hellen Cris Araújo-
Autor(es): dc.creatorSouza, Maycon Douglas Araújo-
Autor(es): dc.creatorRibeiro, Arthur Serejo Neves-
Autor(es): dc.creatorVale, Vanessa de Sousa do-
Autor(es): dc.creatorIslam, Muhammad Torequl-
Autor(es): dc.creatorAraújo, Joabe Lima-
Autor(es): dc.creatorRocha, Jefferson Almeida-
Data de aceite: dc.date.accessioned2024-10-23T15:17:19Z-
Data de disponibilização: dc.date.available2024-10-23T15:17:19Z-
Data de envio: dc.date.issued2023-09-29-
Data de envio: dc.date.issued2023-09-29-
Data de envio: dc.date.issued2023-09-27-
Fonte completa do material: dc.identifierhttp://repositorio2.unb.br/jspui/handle/10482/46575-
Fonte completa do material: dc.identifierhttps://doi.org/10.3390/ddc2040039-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-8424-8948-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-4806-9192-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/879321-
Descrição: dc.descriptionSARS-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.-
Descrição: dc.descriptionInstituto de Ciências Biológicas (IB)-
Descrição: dc.descriptionDepartamento de Genética e Morfologia (IB GEM)-
Descrição: dc.descriptionPrograma de Pós-Graduação em Nanociência e Nanobiotecnologia-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Publicador: dc.publisherMDPI-
Direitos: dc.rightsAcesso Aberto-
Direitos: dc.rights(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/)-
Palavras-chave: dc.subjectAroeira-
Palavras-chave: dc.subjectAcoplamento molecular-
Palavras-chave: dc.subjectSARS-CoV-2-
Palavras-chave: dc.subjectPropriedades farmacocinéticas-
Título: dc.titleBioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study-
Tipo de arquivo: dc.typelivro digital-
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