In Silico Analysis of Forskolin as a Potential Inhibitor of SARS-CoV-2
Coronavirus disease 2019 (COVID–19) has spread rapidly as global pandemic affecting 187 countries/ regions and emerged as worldwide health crisis. Potential antiviral drugs used for the SARS -CoV-2 in clinical treatments have side effects. However, emergency vaccines are in use but despite that incr...
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Journal of Pure and Applied Microbiology
2021-06-01
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doaj-a1e664fc78dd40c0a69f01aa05dffdf12021-10-02T17:11:27ZengJournal of Pure and Applied MicrobiologyJournal of Pure and Applied Microbiology0973-75102581-690X2021-06-0115270971510.22207/JPAM.15.2.22In Silico Analysis of Forskolin as a Potential Inhibitor of SARS-CoV-2Arti Kumarihttps://orcid.org/0000-0001-5149-9401Prashant Kumarhttps://orcid.org/0000-0001-7271-8888Manindra Kumarhttps://orcid.org/0000-0003-3425-4036Jainendra Kumarhttps://orcid.org/0000-0002-9481-822XCoronavirus disease 2019 (COVID–19) has spread rapidly as global pandemic affecting 187 countries/ regions and emerged as worldwide health crisis. Potential antiviral drugs used for the SARS -CoV-2 in clinical treatments have side effects. However, emergency vaccines are in use but despite that increase in the coronavirus cases are alarming. Thus, it is utmost need of safer antiviral agent to treat or inhibit the viral infection. Forskolin has been reported as a possible antiviral-agent. This molecule was docked with ACE2 receptor of human which is the target for the binding of S1 unit of viral S protein of SARS-CoV- 2. In silico docking was carried out on SwissDock, PatchDock and FireDock servers. The docked ACE2 structure was further docked with the RBD of the spike protein. Forskolin is able to H-bond with the hACE2 and ACE2-forskolin fails to interact with the receptor-binding domain (RBD) of the Spike protein of SARS-CoV-2. Instead, viral RBD is repulsed by the diterpene molecule through obliteration and reciprocated binding. We report first that forskolin plays a crucial role in the inhibition of protein-protein interaction of RBD and ACE2 when docked with either of the protein.https://microbiologyjournal.org/in-silico-analysis-of-forskolin-as-a-potential-inhibitor-of-sars-cov-2/sars-cov-2s protein rbdhuman ace2 receptorforskolinplectranthus barbatuscoleus forskohlii |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Arti Kumari Prashant Kumar Manindra Kumar Jainendra Kumar |
spellingShingle |
Arti Kumari Prashant Kumar Manindra Kumar Jainendra Kumar In Silico Analysis of Forskolin as a Potential Inhibitor of SARS-CoV-2 Journal of Pure and Applied Microbiology sars-cov-2 s protein rbd human ace2 receptor forskolin plectranthus barbatus coleus forskohlii |
author_facet |
Arti Kumari Prashant Kumar Manindra Kumar Jainendra Kumar |
author_sort |
Arti Kumari |
title |
In Silico Analysis of Forskolin as a Potential Inhibitor of SARS-CoV-2 |
title_short |
In Silico Analysis of Forskolin as a Potential Inhibitor of SARS-CoV-2 |
title_full |
In Silico Analysis of Forskolin as a Potential Inhibitor of SARS-CoV-2 |
title_fullStr |
In Silico Analysis of Forskolin as a Potential Inhibitor of SARS-CoV-2 |
title_full_unstemmed |
In Silico Analysis of Forskolin as a Potential Inhibitor of SARS-CoV-2 |
title_sort |
in silico analysis of forskolin as a potential inhibitor of sars-cov-2 |
publisher |
Journal of Pure and Applied Microbiology |
series |
Journal of Pure and Applied Microbiology |
issn |
0973-7510 2581-690X |
publishDate |
2021-06-01 |
description |
Coronavirus disease 2019 (COVID–19) has spread rapidly as global pandemic affecting 187 countries/ regions and emerged as worldwide health crisis. Potential antiviral drugs used for the SARS -CoV-2 in clinical treatments have side effects. However, emergency vaccines are in use but despite that increase in the coronavirus cases are alarming. Thus, it is utmost need of safer antiviral agent to treat or inhibit the viral infection. Forskolin has been reported as a possible antiviral-agent. This molecule was docked with ACE2 receptor of human which is the target for the binding of S1 unit of viral S protein of SARS-CoV- 2. In silico docking was carried out on SwissDock, PatchDock and FireDock servers. The docked ACE2 structure was further docked with the RBD of the spike protein. Forskolin is able to H-bond with the hACE2 and ACE2-forskolin fails to interact with the receptor-binding domain (RBD) of the Spike protein of SARS-CoV-2. Instead, viral RBD is repulsed by the diterpene molecule through obliteration and reciprocated binding. We report first that forskolin plays a crucial role in the inhibition of protein-protein interaction of RBD and ACE2 when docked with either of the protein. |
topic |
sars-cov-2 s protein rbd human ace2 receptor forskolin plectranthus barbatus coleus forskohlii |
url |
https://microbiologyjournal.org/in-silico-analysis-of-forskolin-as-a-potential-inhibitor-of-sars-cov-2/ |
work_keys_str_mv |
AT artikumari insilicoanalysisofforskolinasapotentialinhibitorofsarscov2 AT prashantkumar insilicoanalysisofforskolinasapotentialinhibitorofsarscov2 AT manindrakumar insilicoanalysisofforskolinasapotentialinhibitorofsarscov2 AT jainendrakumar insilicoanalysisofforskolinasapotentialinhibitorofsarscov2 |
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1716852061586325504 |