Cargando…
Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors
The COVID-19 outbreak has thrown the world into an unprecedented crisis. It has posed a challenge to scientists around the globe who are working tirelessly to combat this pandemic. We herein report a set of molecules that may serve as possible inhibitors of the SARS-CoV-2 main protease. To identify...
Autores principales: | , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Newlands Press Ltd
2021
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8240652/ https://www.ncbi.nlm.nih.gov/pubmed/34169728 http://dx.doi.org/10.4155/fmc-2020-0264 |
_version_ | 1783715253115158528 |
---|---|
author | Sobhia, M Elizabeth Kumar, G Siva Sivangula, Srikanth Ghosh, Ketan Singh, Harmanpreet Haokip, Thongtinlal Gibson, Joseph |
author_facet | Sobhia, M Elizabeth Kumar, G Siva Sivangula, Srikanth Ghosh, Ketan Singh, Harmanpreet Haokip, Thongtinlal Gibson, Joseph |
author_sort | Sobhia, M Elizabeth |
collection | PubMed |
description | The COVID-19 outbreak has thrown the world into an unprecedented crisis. It has posed a challenge to scientists around the globe who are working tirelessly to combat this pandemic. We herein report a set of molecules that may serve as possible inhibitors of the SARS-CoV-2 main protease. To identify these molecules, we followed a combinatorial structure-based strategy, which includes high-throughput virtual screening, molecular docking and WaterMap calculations. The study was carried out using Protein Data Bank structures 5R82 and 6Y2G. DrugBank, Enamine, Natural product and Specs databases, along with a few known antiviral drugs, were used for the screening. WaterMap analysis aided in the recognition of high-potential molecules that can efficiently displace binding-site waters. This study may help the discovery and development of antiviral drugs against SARS-CoV-2. |
format | Online Article Text |
id | pubmed-8240652 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Newlands Press Ltd |
record_format | MEDLINE/PubMed |
spelling | pubmed-82406522021-06-29 Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors Sobhia, M Elizabeth Kumar, G Siva Sivangula, Srikanth Ghosh, Ketan Singh, Harmanpreet Haokip, Thongtinlal Gibson, Joseph Future Med Chem Research Article The COVID-19 outbreak has thrown the world into an unprecedented crisis. It has posed a challenge to scientists around the globe who are working tirelessly to combat this pandemic. We herein report a set of molecules that may serve as possible inhibitors of the SARS-CoV-2 main protease. To identify these molecules, we followed a combinatorial structure-based strategy, which includes high-throughput virtual screening, molecular docking and WaterMap calculations. The study was carried out using Protein Data Bank structures 5R82 and 6Y2G. DrugBank, Enamine, Natural product and Specs databases, along with a few known antiviral drugs, were used for the screening. WaterMap analysis aided in the recognition of high-potential molecules that can efficiently displace binding-site waters. This study may help the discovery and development of antiviral drugs against SARS-CoV-2. Newlands Press Ltd 2021-06-25 2021-06 /pmc/articles/PMC8240652/ /pubmed/34169728 http://dx.doi.org/10.4155/fmc-2020-0264 Text en © 2021 Newlands Press https://creativecommons.org/licenses/by/4.0/This work is licensed under the Creative Commons Attribution 4.0 License (https://creativecommons.org/licenses/by/4.0/) |
spellingShingle | Research Article Sobhia, M Elizabeth Kumar, G Siva Sivangula, Srikanth Ghosh, Ketan Singh, Harmanpreet Haokip, Thongtinlal Gibson, Joseph Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors |
title | Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors |
title_full | Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors |
title_fullStr | Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors |
title_full_unstemmed | Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors |
title_short | Rapid structure-based identification of potential SARS-CoV-2 main protease inhibitors |
title_sort | rapid structure-based identification of potential sars-cov-2 main protease inhibitors |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8240652/ https://www.ncbi.nlm.nih.gov/pubmed/34169728 http://dx.doi.org/10.4155/fmc-2020-0264 |
work_keys_str_mv | AT sobhiamelizabeth rapidstructurebasedidentificationofpotentialsarscov2mainproteaseinhibitors AT kumargsiva rapidstructurebasedidentificationofpotentialsarscov2mainproteaseinhibitors AT sivangulasrikanth rapidstructurebasedidentificationofpotentialsarscov2mainproteaseinhibitors AT ghoshketan rapidstructurebasedidentificationofpotentialsarscov2mainproteaseinhibitors AT singhharmanpreet rapidstructurebasedidentificationofpotentialsarscov2mainproteaseinhibitors AT haokipthongtinlal rapidstructurebasedidentificationofpotentialsarscov2mainproteaseinhibitors AT gibsonjoseph rapidstructurebasedidentificationofpotentialsarscov2mainproteaseinhibitors |