Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach

SARS-CoV-2 has posed global challenge for healthcare due to COVID-19. The main protease (M(pro)) of this virus is considered as a major target for drug development efforts. In this work, we have used virtual screening approach with molecular dynamics simulations to identify high affinity and low mol...

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Autores principales: Borkotoky, Subhomoi, Banerjee, Manidipa, Modi, Gyan Prakash, Dubey, Vikash Kumar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7892318/
https://www.ncbi.nlm.nih.gov/pubmed/33623170
http://dx.doi.org/10.1016/j.cplett.2021.138446
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author Borkotoky, Subhomoi
Banerjee, Manidipa
Modi, Gyan Prakash
Dubey, Vikash Kumar
author_facet Borkotoky, Subhomoi
Banerjee, Manidipa
Modi, Gyan Prakash
Dubey, Vikash Kumar
author_sort Borkotoky, Subhomoi
collection PubMed
description SARS-CoV-2 has posed global challenge for healthcare due to COVID-19. The main protease (M(pro)) of this virus is considered as a major target for drug development efforts. In this work, we have used virtual screening approach with molecular dynamics simulations to identify high affinity and low molecular weight alternatives of boceprevir, a repurposed drug currently being evaluated against M(pro). Out of 180 compounds screened, two boceprevir analogs (PubChem ID: 57841991 and 58606278) were reported as potential alternatives with comparable predicted protease inhibitor potential and pharmacological properties. Further experimental validation of the reported compounds may contribute to the ongoing investigation of boceprevir.
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spelling pubmed-78923182021-02-19 Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach Borkotoky, Subhomoi Banerjee, Manidipa Modi, Gyan Prakash Dubey, Vikash Kumar Chem Phys Lett Research Paper SARS-CoV-2 has posed global challenge for healthcare due to COVID-19. The main protease (M(pro)) of this virus is considered as a major target for drug development efforts. In this work, we have used virtual screening approach with molecular dynamics simulations to identify high affinity and low molecular weight alternatives of boceprevir, a repurposed drug currently being evaluated against M(pro). Out of 180 compounds screened, two boceprevir analogs (PubChem ID: 57841991 and 58606278) were reported as potential alternatives with comparable predicted protease inhibitor potential and pharmacological properties. Further experimental validation of the reported compounds may contribute to the ongoing investigation of boceprevir. Elsevier B.V. 2021-05 2021-02-19 /pmc/articles/PMC7892318/ /pubmed/33623170 http://dx.doi.org/10.1016/j.cplett.2021.138446 Text en © 2021 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Research Paper
Borkotoky, Subhomoi
Banerjee, Manidipa
Modi, Gyan Prakash
Dubey, Vikash Kumar
Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach
title Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach
title_full Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach
title_fullStr Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach
title_full_unstemmed Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach
title_short Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach
title_sort identification of high affinity and low molecular alternatives of boceprevir against sars-cov-2 main protease: a virtual screening approach
topic Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7892318/
https://www.ncbi.nlm.nih.gov/pubmed/33623170
http://dx.doi.org/10.1016/j.cplett.2021.138446
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