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In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors

Being attracted with their cardiotonic, antidiabetic, cough relieving activity, treatment of fever, absorbent, anti-asthmatic, etc. activities reported in ancient Ayurvedic literature, phytochemicals of Onosma bracteata wall should be evaluated for their activity against SARS-CoV-2 virus. The main o...

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Autores principales: Vegad, Udaykumar G., Gajjar, Normi D., Nagar, Prinsa R., Chauhan, Sanjay P., Pandya, Devang J., Dhameliya, Tejas M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10230491/
https://www.ncbi.nlm.nih.gov/pubmed/37265541
http://dx.doi.org/10.1007/s13205-023-03635-7
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author Vegad, Udaykumar G.
Gajjar, Normi D.
Nagar, Prinsa R.
Chauhan, Sanjay P.
Pandya, Devang J.
Dhameliya, Tejas M.
author_facet Vegad, Udaykumar G.
Gajjar, Normi D.
Nagar, Prinsa R.
Chauhan, Sanjay P.
Pandya, Devang J.
Dhameliya, Tejas M.
author_sort Vegad, Udaykumar G.
collection PubMed
description Being attracted with their cardiotonic, antidiabetic, cough relieving activity, treatment of fever, absorbent, anti-asthmatic, etc. activities reported in ancient Ayurvedic literature, phytochemicals of Onosma bracteata wall should be evaluated for their activity against SARS-CoV-2 virus. The main objective of this study is to identify a hit molecule for the inhibition of entry, replication, and protein synthesis of SARS CoV-2 virus into the host. To achieve given objective, computational virtual screening of phytochemicals of Onosma bracteata wall has been performed against three main viral targets: spike, RdRp, and M(pro). Further, the analysis of Lipinski’s Ro5 and their estimation of ADMET profiles were performed using computational tools. The MD simulations studies of top hits against each viral target have also been performed for 20 ns to ensure their stability. The analysis of results revealed that Pulmonarioside C (9) and other plant compounds showed better binding affinity towards targets than existing antiviral compounds, making them probable lead compounds against SARS-CoV-2. Structural modifications and studies through in silico analysis provided the founding stone for the establishment of SARS CoV-2 inhibitory potential of phytoconstitutents of Onosma bracteata wall.
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spelling pubmed-102304912023-06-01 In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors Vegad, Udaykumar G. Gajjar, Normi D. Nagar, Prinsa R. Chauhan, Sanjay P. Pandya, Devang J. Dhameliya, Tejas M. 3 Biotech Original Article Being attracted with their cardiotonic, antidiabetic, cough relieving activity, treatment of fever, absorbent, anti-asthmatic, etc. activities reported in ancient Ayurvedic literature, phytochemicals of Onosma bracteata wall should be evaluated for their activity against SARS-CoV-2 virus. The main objective of this study is to identify a hit molecule for the inhibition of entry, replication, and protein synthesis of SARS CoV-2 virus into the host. To achieve given objective, computational virtual screening of phytochemicals of Onosma bracteata wall has been performed against three main viral targets: spike, RdRp, and M(pro). Further, the analysis of Lipinski’s Ro5 and their estimation of ADMET profiles were performed using computational tools. The MD simulations studies of top hits against each viral target have also been performed for 20 ns to ensure their stability. The analysis of results revealed that Pulmonarioside C (9) and other plant compounds showed better binding affinity towards targets than existing antiviral compounds, making them probable lead compounds against SARS-CoV-2. Structural modifications and studies through in silico analysis provided the founding stone for the establishment of SARS CoV-2 inhibitory potential of phytoconstitutents of Onosma bracteata wall. Springer International Publishing 2023-05-31 2023-07 /pmc/articles/PMC10230491/ /pubmed/37265541 http://dx.doi.org/10.1007/s13205-023-03635-7 Text en © King Abdulaziz City for Science and Technology 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
spellingShingle Original Article
Vegad, Udaykumar G.
Gajjar, Normi D.
Nagar, Prinsa R.
Chauhan, Sanjay P.
Pandya, Devang J.
Dhameliya, Tejas M.
In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors
title In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors
title_full In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors
title_fullStr In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors
title_full_unstemmed In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors
title_short In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors
title_sort in silico screening, admet analysis and md simulations of phytochemicals of onosma bracteata wall. as sars cov-2 inhibitors
topic Original Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10230491/
https://www.ncbi.nlm.nih.gov/pubmed/37265541
http://dx.doi.org/10.1007/s13205-023-03635-7
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