DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000801628 |
Resumo: | 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. |
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DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2drug repurposingCOVID-19SARS-CoV-2molecular dockingdensity functional theory (DFT)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.Sociedade Brasileira de Química2021-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000801628Journal of the Brazilian Chemical Society v.32 n.8 2021reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0103-5053.20210061info:eu-repo/semantics/openAccessAraújo,Joabe L.Sousa,Lucas A. deSousa,Alice O.Bastos,Ruan S.Santos,Gardênia T.Lage,Mateus R.Stoyanov,Stanislav R.Passos,Ionara N. G.Azevedo,Ricardo B. deRocha,Jefferson A.eng2021-07-26T00:00:00Zoai:scielo:S0103-50532021000801628Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2021-07-26T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2 |
title |
DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2 |
spellingShingle |
DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2 Araújo,Joabe L. drug repurposing COVID-19 SARS-CoV-2 molecular docking density functional theory (DFT) |
title_short |
DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2 |
title_full |
DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2 |
title_fullStr |
DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2 |
title_full_unstemmed |
DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2 |
title_sort |
DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2 |
author |
Araújo,Joabe L. |
author_facet |
Araújo,Joabe L. Sousa,Lucas A. de Sousa,Alice O. Bastos,Ruan S. Santos,Gardênia T. Lage,Mateus R. Stoyanov,Stanislav R. Passos,Ionara N. G. Azevedo,Ricardo B. de Rocha,Jefferson A. |
author_role |
author |
author2 |
Sousa,Lucas A. de Sousa,Alice O. Bastos,Ruan S. Santos,Gardênia T. Lage,Mateus R. Stoyanov,Stanislav R. Passos,Ionara N. G. Azevedo,Ricardo B. de Rocha,Jefferson A. |
author2_role |
author author author author author author author author author |
dc.contributor.author.fl_str_mv |
Araújo,Joabe L. Sousa,Lucas A. de Sousa,Alice O. Bastos,Ruan S. Santos,Gardênia T. Lage,Mateus R. Stoyanov,Stanislav R. Passos,Ionara N. G. Azevedo,Ricardo B. de Rocha,Jefferson A. |
dc.subject.por.fl_str_mv |
drug repurposing COVID-19 SARS-CoV-2 molecular docking density functional theory (DFT) |
topic |
drug repurposing COVID-19 SARS-CoV-2 molecular docking density functional theory (DFT) |
description |
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. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-08-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000801628 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000801628 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0103-5053.20210061 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.32 n.8 2021 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318184398848000 |