Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study
Autor(a) principal: | |
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Data de Publicação: | 2023 |
Outros Autores: | , , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UnB |
Texto Completo: | http://repositorio2.unb.br/jspui/handle/10482/46575 https://doi.org/10.3390/ddc2040039 https://orcid.org/0000-0002-8424-8948 https://orcid.org/0000-0002-4806-9192 |
Resumo: | 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. |
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Alves, Sabrina Kelly SilvaSousa, Cássio SilvaViana, Edilanne Katrine AmparoSouza, Hellen Cris AraújoSouza, Maycon Douglas AraújoRibeiro, Arthur Serejo NevesVale, Vanessa de Sousa doIslam, Muhammad TorequlAraújo, Joabe LimaRocha, Jefferson AlmeidaFederal University of Maranhão, Research Group on Medicinal Chemistry and BiotechnologyFederal University of Maranhão, Research Group on Medicinal Chemistry and BiotechnologyFederal University of Maranhão, Research Group on Medicinal Chemistry and BiotechnologyFederal University of Maranhão, Research Group on Medicinal Chemistry and BiotechnologyFederal University of Maranhão, Research Group on Medicinal Chemistry and BiotechnologyFederal University of Maranhão, Research Group on Medicinal Chemistry and BiotechnologyFederal University of Maranhão, Research Group on Medicinal Chemistry and BiotechnologyBangabandhu Sheikh Mujibur Rahman Science and Technology University, Department of PharmacyUniversity of Brasília, Department of Genetics and MorphologyFederal University of Maranhão, Research Group on Medicinal Chemistry and Biotechnology2023-09-29T15:27:21Z2023-09-29T15:27:21Z2023-09-27ALVES, 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.http://repositorio2.unb.br/jspui/handle/10482/46575https://doi.org/10.3390/ddc2040039https://orcid.org/0000-0002-8424-8948https://orcid.org/0000-0002-4806-9192engMDPI(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/)info:eu-repo/semantics/openAccessBioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational studyinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleAroeiraAcoplamento molecularSARS-CoV-2Propriedades farmacocinéticasSARS-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.Instituto de Ciências Biológicas (IB)Departamento de Genética e Morfologia (IB GEM)Programa de Pós-Graduação em Nanociência e Nanobiotecnologiareponame:Repositório Institucional da UnBinstname:Universidade de Brasília (UnB)instacron:UNBORIGINALARTIGO_BioactiveComponentsMyracrodruon.pdfARTIGO_BioactiveComponentsMyracrodruon.pdfapplication/pdf3057697http://repositorio2.unb.br/jspui/bitstream/10482/46575/1/ARTIGO_BioactiveComponentsMyracrodruon.pdf826a9e333e71eb1047948a38eb6df481MD51open accessLICENSElicense.txtlicense.txttext/plain102http://repositorio2.unb.br/jspui/bitstream/10482/46575/2/license.txtaed4704d04bb260d4decd80db311aaa5MD52open access10482/465752023-11-21 14:47:32.998open accessoai:repositorio2.unb.br:10482/46575U3VibWlzc8OjbyBlZmV0aXZhZGEgZGUgYWNvcmRvIGNvbSBsaWNlbsOnYSBjb25jZWRpZGEgcGVsbyBhdXRvciBlL291IGRldGVudG9yIGRvcyBkaXJlaXRvcyBhdXRvcmFpcy4KBiblioteca Digital de Teses e DissertaçõesPUBhttps://repositorio.unb.br/oai/requestopendoar:2023-11-21T17:47:32Repositório Institucional da UnB - Universidade de Brasília (UnB)false |
dc.title.pt_BR.fl_str_mv |
Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study |
title |
Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study |
spellingShingle |
Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study Alves, Sabrina Kelly Silva Aroeira Acoplamento molecular SARS-CoV-2 Propriedades farmacocinéticas |
title_short |
Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study |
title_full |
Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study |
title_fullStr |
Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study |
title_full_unstemmed |
Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study |
title_sort |
Bioactive components of Myracrodruon urundeuva against SARS-CoV-2 : a computational study |
author |
Alves, Sabrina Kelly Silva |
author_facet |
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 |
author_role |
author |
author2 |
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 |
author2_role |
author author author author author author author author author |
dc.contributor.affiliation.pt_BR.fl_str_mv |
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 |
dc.contributor.author.fl_str_mv |
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 |
dc.subject.keyword.pt_BR.fl_str_mv |
Aroeira Acoplamento molecular SARS-CoV-2 Propriedades farmacocinéticas |
topic |
Aroeira Acoplamento molecular SARS-CoV-2 Propriedades farmacocinéticas |
description |
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. |
publishDate |
2023 |
dc.date.accessioned.fl_str_mv |
2023-09-29T15:27:21Z |
dc.date.available.fl_str_mv |
2023-09-29T15:27:21Z |
dc.date.issued.fl_str_mv |
2023-09-27 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
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. |
dc.identifier.uri.fl_str_mv |
http://repositorio2.unb.br/jspui/handle/10482/46575 |
dc.identifier.doi.pt_BR.fl_str_mv |
https://doi.org/10.3390/ddc2040039 |
dc.identifier.orcid.pt_BR.fl_str_mv |
https://orcid.org/0000-0002-8424-8948 https://orcid.org/0000-0002-4806-9192 |
identifier_str_mv |
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. |
url |
http://repositorio2.unb.br/jspui/handle/10482/46575 https://doi.org/10.3390/ddc2040039 https://orcid.org/0000-0002-8424-8948 https://orcid.org/0000-0002-4806-9192 |
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eng |
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MDPI |
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