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Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents.
Communications Biology
  • Vicky Mody, Philadelphia College of Osteopathic Medicine
  • Joanna Ho, Philadelphia College of Osteopathic Medicine
  • Savannah Wills, Philadelphia College of Osteopathic Medicine
  • Ahmed Mawri, Philadelphia College of Osteopathic Medicine
  • Latasha Lawson, Philadelphia College of Osteopathic Medicine
  • Maximilian C C J C Ebert
  • Guillaume M Fortin
  • Srujana Rayalam, Philadelphia College of Osteopathic Medicine
  • Shashidharamurthy Taval, Philadelphia College of Osteopathic Medicine
Document Type
Article
Publication Date
1-20-2021
Abstract

Emerging outbreak of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection is a major threat to public health. The morbidity is increasing due to lack of SARS-CoV-2 specific drugs. Herein, we have identified potential drugs that target the 3-chymotrypsin like protease (3CLpro), the main protease that is pivotal for the replication of SARS-CoV-2. Computational molecular modeling was used to screen 3987 FDA approved drugs, and 47 drugs were selected to study their inhibitory effects on SARS-CoV-2 specific 3CLpro enzyme in vitro. Our results indicate that boceprevir, ombitasvir, paritaprevir, tipranavir, ivermectin, and micafungin exhibited inhibitory effect towards 3CLpro enzymatic activity. The 100 ns molecular dynamics simulation studies showed that ivermectin may require homodimeric form of 3CLpro enzyme for its inhibitory activity. In summary, these molecules could be useful to develop highly specific therapeutically viable drugs to inhibit the SARS-CoV-2 replication either alone or in combination with drugs specific for other SARS-CoV-2 viral targets.

PubMed ID
33473151
Comments

This article was published in Communications Biology, Volume 4, Issue 1.

The published version is available at https://doi.org/10.1038/s42003-020-01577-x.

Copyright © 2021 The Author(s). CC BY 4.0.

Citation Information
Vicky Mody, Joanna Ho, Savannah Wills, Ahmed Mawri, et al.. "Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents." Communications Biology Vol. 4 Iss. 1 (2021) p. 93 - 93
Available at: http://works.bepress.com/vicky-mody/2/