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...

Descripción completa

Detalles Bibliográficos
Autores principales: Sobhia, M Elizabeth, Kumar, G Siva, Sivangula, Srikanth, Ghosh, Ketan, Singh, Harmanpreet, Haokip, Thongtinlal, Gibson, Joseph
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