Consensus docking and molecular dynamics for discovery of potential inhibitors of SARS-CoV-2 main protease
Roman S. Tumskiy, 1 Anastasiia V. Tumskaia, 2
1 Institute of Biochemistry and Physiology of Plants and Microorganisms Russian Academy of Sciences (IBPPM RAS), Saratov, Russia
2 Saratov State University, Saratov, Russia
Abstract
The main protease (3CLpro) of SARS-CoV and SARS-CoV-2 is a promising target for discovery of novel antiviral agents. Several new potential inhibitors of 3CLpro with high predicted binding affinity were detected through multistep computer-aided molecular design and bioisosteric replacements. For discovery of prospective 3CLpro binders several virtual ligand libraries were created and consensus docking was performed. Moreover, the molecular dynamics simulation was applied for evaluation of protein-ligand complexes stability. Besides, important molecular properties and ADMET pharmacokinetic profiles of possible 3CLpro inhibitors were assessed by in silico prediction.
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Roman S. Tumskiy
Institute of Biochemistry and Physiology of Plants and Microorganisms Russian Academy of Sciences (IBPPM RAS)
Россия
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