Abstract

The viral replication of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is particularly active early in the course of the disease, giving great value to antiviral therapeutics. To aid in the Covid Moonshot Project, an internationally crowdsourced effort created to accelerate the development of an antiviral drug, our study aimed to design new compounds with favorable pharmacokinetic and pharmacodynamic properties to be used to inhibit the function of the SARS-CoV2 in a safe, efficacious drug. Through a computer-aided visual drug design program (SeeSAR), over 200 new compounds were grown from fragment PDB (protein data bank) code: 5REI, which was found to be in complex with the crystal structure of SARS-CoV-2 main protease (Mpro). Based on Lipinski’s rule of five, compounds with promising physiological properties for human oral activity were selected for testing through various dynamic visualization programs and ADME property-prediction applications. The top eight molecules designed from our collection holding the highest potential for the inhibition of the target protease were submitted to the Covid Moonshot labs to be prepared for synthesis and plate formatting if selected.

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