Título:	Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study
Autor(es):	Alves, Sabrina Kelly Silva Sousa, Cássio Silva Viana, Edilanne Katrine Amparo Souza, Hellen Cris Araújo Souza, Maycon Douglas Araújo Ribeiro, Arthur Serejo Neves Vale, Vanessa de Sousa do Islam, Muhammad Torequl Araújo, Joabe Lima Rocha, Jefferson Almeida
ORCID:	https://orcid.org/0000-0002-8424-8948 https://orcid.org/0000-0002-4806-9192
Afiliação do autor:	Federal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology Federal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology Federal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology Federal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology Federal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology Federal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology Federal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Department of Pharmacy University of Brasília, Department of Genetics and Morphology Federal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology
Assunto:	Aroeira Acoplamento molecular SARS-CoV-2 Propriedades farmacocinéticas
Data de publicação:	27-Set-2023
Editora:	MDPI
Referência:	ALVES, 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.
Abstract:	SARS-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.
Unidade Acadêmica:	Instituto de Ciências Biológicas (IB) Departamento de Genética e Morfologia (IB GEM)
Programa de pós-graduação:	Programa de Pós-Graduação em Nanociência e Nanobiotecnologia
Licença:	(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/)
DOI:	https://doi.org/10.3390/ddc2040039
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