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Structural insight to hydroxychloroquine-3C-like proteinase complexation from SARS-CoV-2: inhibitor modelling study

Soumita Mukherjee1, Subrata Dasgupta1, Tapasendra Adhikary2

  • 1Department of Chemistry, National Institute of Technology-Durgapur, Durgapur, West Bengal, India.

Journal of Biomolecular Structure & Dynamics
|August 11, 2020
PubMed
Summary

This study investigated SARS-CoV-2 main protease as a drug target for COVID-19. Molecular docking and simulations of Hydroxychloroquine and novel ligands revealed a key water-mediated catalytic triad for inhibitor design.

Keywords:
COVID-19HydroxychloroquineSARS-CoV-2catalytic triadconserved water molecule

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