Session: COMP Poster Session:

This work aims to screen antiviral compounds as potential inhibitors of the SARS-CoV-2 virus using a fully flexible docking method. As part of the drug repurposing process, antiviral compounds that are either FDA approved or in the experimental phase were selected as candidates. Three proteins critical to viral function were selected as targets of the study: the main protease (Mpro), the papain-like protease (PLpro), and the transmembrane protease (TMPRSS2). Docking was conducted using a novel CHARMM-based flexible docking method, which allowed for flexibility of both the protein and the ligand, providing a more thorough search of conformational space. The enhanced flexibility of this method, combined with its ability to sample an explicitly solvated complex, provides a more thorough insight into how the antivirals may interact with these protein targets in a biological context. The results reveal a portion of the original antiviral compounds that are potentially viable as inhibitors of the virus, based on favorable Glide scores of the docked protein-ligand poses.

Fiona Kearns

University of California San Diego

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