April 30, 2021
Two junior SIR students in the Drug Discovery IMSA SIR Course which is mentored Dr. John Thurmond presented their chemistry project at the Annual SigmaXi Regional Meeting held virtually beginning on April 26. Daniel Liu and Naveena Mutharasan showcased their abstract, Development of SARS-CoV-2 Antiviral Therapeutics Using Computer Modeling, which focused on designing novel compounds to inhibit the SARS-CoV-2 main protease using dynamic computer imaging and predicting pharmacokinetic properties with various computational programs. They grew over 200 new compounds 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). The top eight molecules designed from their 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.