Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins
Main Author: | |
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Publication Date: | 2022 |
Other Authors: | , , , , , , |
Format: | Article |
Language: | eng |
Source: | Journal of the Brazilian Chemical Society (Online) |
Download full: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532022001001219 |
Summary: | The inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detection (GC-FID), and then, applied against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) proteins and human angiotensin-converting enzyme 2 (hACE2). Applying molecular docking and AutoDock Vina software, a total of 496 individual interactions were detected for sesquiterpenes along with SARS-CoV-2 proteins and hACE2 human angiotensin converting enzyme-2 protein. The findings showed considerable binding affinity of sesquiterpenes with the tested macromolecules. In that, β-selinene from C. langsdorffii displayed the best energy (−7.2 kcal mol-1) and showed strong interactions with the amino acids of the SARS-CoV-2 M-Pro protein. Spathulenol from C. cajucara strongly interacted with human ACE2, with a binding energy of −7.1 kcal mol-1. Meanwhile, γ-eudesmol from S. guianensis presented the lowest binding energy (−7.5 kcal mol-1) by interacting with the SARS-CoV-2 M-Pro complex. Additionally, measurements were performed aiming to evaluate the best sesquiterpenes binding interactions with the main proteins and its homologue files. According to results, these Brazilian essential oils hold antiviral potential being a rich source for further in vitro and in vivo studies focusing on herbal therapeutic adjuvants against SARS-CoV-2 infections. |
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Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 ProteinsSARS-CoV-2 infectionmolecular dockingCopaifera langsdorffii Desf.Croton cajucara Benth.Siparuna guianensis Aublet.sesquiterpenes essential oilsThe inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detection (GC-FID), and then, applied against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) proteins and human angiotensin-converting enzyme 2 (hACE2). Applying molecular docking and AutoDock Vina software, a total of 496 individual interactions were detected for sesquiterpenes along with SARS-CoV-2 proteins and hACE2 human angiotensin converting enzyme-2 protein. The findings showed considerable binding affinity of sesquiterpenes with the tested macromolecules. In that, β-selinene from C. langsdorffii displayed the best energy (−7.2 kcal mol-1) and showed strong interactions with the amino acids of the SARS-CoV-2 M-Pro protein. Spathulenol from C. cajucara strongly interacted with human ACE2, with a binding energy of −7.1 kcal mol-1. Meanwhile, γ-eudesmol from S. guianensis presented the lowest binding energy (−7.5 kcal mol-1) by interacting with the SARS-CoV-2 M-Pro complex. Additionally, measurements were performed aiming to evaluate the best sesquiterpenes binding interactions with the main proteins and its homologue files. According to results, these Brazilian essential oils hold antiviral potential being a rich source for further in vitro and in vivo studies focusing on herbal therapeutic adjuvants against SARS-CoV-2 infections.Sociedade Brasileira de Química2022-10-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532022001001219Journal of the Brazilian Chemical Society v.33 n.10 2022reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0103-5053.20220043info:eu-repo/semantics/openAccessCosta,Rêmullo B. G. M.Martins,Regildo M. G.Lima,Gerlane S. deStamford,Thayza C. M.Tadei,Wanderli P.Maciel,Maria Aparecida M.Rêgo,Amália C. M. doXavier-Júnior,Francisco H.eng2022-10-07T00:00:00Zoai:scielo:S0103-50532022001001219Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2022-10-07T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins |
title |
Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins |
spellingShingle |
Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins Costa,Rêmullo B. G. M. SARS-CoV-2 infection molecular docking Copaifera langsdorffii Desf. Croton cajucara Benth. Siparuna guianensis Aublet. sesquiterpenes essential oils |
title_short |
Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins |
title_full |
Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins |
title_fullStr |
Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins |
title_full_unstemmed |
Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins |
title_sort |
Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins |
author |
Costa,Rêmullo B. G. M. |
author_facet |
Costa,Rêmullo B. G. M. Martins,Regildo M. G. Lima,Gerlane S. de Stamford,Thayza C. M. Tadei,Wanderli P. Maciel,Maria Aparecida M. Rêgo,Amália C. M. do Xavier-Júnior,Francisco H. |
author_role |
author |
author2 |
Martins,Regildo M. G. Lima,Gerlane S. de Stamford,Thayza C. M. Tadei,Wanderli P. Maciel,Maria Aparecida M. Rêgo,Amália C. M. do Xavier-Júnior,Francisco H. |
author2_role |
author author author author author author author |
dc.contributor.author.fl_str_mv |
Costa,Rêmullo B. G. M. Martins,Regildo M. G. Lima,Gerlane S. de Stamford,Thayza C. M. Tadei,Wanderli P. Maciel,Maria Aparecida M. Rêgo,Amália C. M. do Xavier-Júnior,Francisco H. |
dc.subject.por.fl_str_mv |
SARS-CoV-2 infection molecular docking Copaifera langsdorffii Desf. Croton cajucara Benth. Siparuna guianensis Aublet. sesquiterpenes essential oils |
topic |
SARS-CoV-2 infection molecular docking Copaifera langsdorffii Desf. Croton cajucara Benth. Siparuna guianensis Aublet. sesquiterpenes essential oils |
description |
The inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detection (GC-FID), and then, applied against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) proteins and human angiotensin-converting enzyme 2 (hACE2). Applying molecular docking and AutoDock Vina software, a total of 496 individual interactions were detected for sesquiterpenes along with SARS-CoV-2 proteins and hACE2 human angiotensin converting enzyme-2 protein. The findings showed considerable binding affinity of sesquiterpenes with the tested macromolecules. In that, β-selinene from C. langsdorffii displayed the best energy (−7.2 kcal mol-1) and showed strong interactions with the amino acids of the SARS-CoV-2 M-Pro protein. Spathulenol from C. cajucara strongly interacted with human ACE2, with a binding energy of −7.1 kcal mol-1. Meanwhile, γ-eudesmol from S. guianensis presented the lowest binding energy (−7.5 kcal mol-1) by interacting with the SARS-CoV-2 M-Pro complex. Additionally, measurements were performed aiming to evaluate the best sesquiterpenes binding interactions with the main proteins and its homologue files. According to results, these Brazilian essential oils hold antiviral potential being a rich source for further in vitro and in vivo studies focusing on herbal therapeutic adjuvants against SARS-CoV-2 infections. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-10-01 |
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=S0103-50532022001001219 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532022001001219 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0103-5053.20220043 |
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.33 n.10 2022 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 |
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1750318185013313536 |