Event Title

COVID Moonshot Computer-Aided Drug Design of SARS-CoV-2 Oral Antivirals

Advisor(s)

Dr. John Thurmond; Illinois Mathematics and Science Academy

Discipline

Chemistry

Start Date

21-4-2021 9:30 AM

End Date

21-4-2021 9:45 AM

Abstract

Through this study, ten compounds that could potentially serve as an oral antiviral for the SARS-CoV-2 virus have been submitted to the crowdsourced COVID Moonshot initiative for synthesis and lab testing. The SARS-CoV-2 virus outbreak has caused the spread of COVID-19, resulting in 2.6 million deaths worldwide since January 2020 as of March 2021. Although the availability of the Pfizer and Moderna vaccines that emerged in December 2020 is increasing, there is still a need for drug design centered around an oral antiviral to facilitate quicker distribution and administration. Targeting the main SARS-CoV-2 protease (Mpro) and the papain-like protease (PLPro) that regulates SARS-CoV-2, we started with a fragment compound from the COVID Moonshot database. Using computer-aided drug design programs including SeeSar and ADMESAR or SwissADME, we designed 368 compounds and narrowed down our selected compounds according to binding affinity, toxicity, and several other factors. Our final ten compounds held the most promise out of any of the novel compounds we designed from our initial fragment and are currently under consideration by COVID Moonshot.

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Apr 21st, 9:30 AM Apr 21st, 9:45 AM

COVID Moonshot Computer-Aided Drug Design of SARS-CoV-2 Oral Antivirals

Through this study, ten compounds that could potentially serve as an oral antiviral for the SARS-CoV-2 virus have been submitted to the crowdsourced COVID Moonshot initiative for synthesis and lab testing. The SARS-CoV-2 virus outbreak has caused the spread of COVID-19, resulting in 2.6 million deaths worldwide since January 2020 as of March 2021. Although the availability of the Pfizer and Moderna vaccines that emerged in December 2020 is increasing, there is still a need for drug design centered around an oral antiviral to facilitate quicker distribution and administration. Targeting the main SARS-CoV-2 protease (Mpro) and the papain-like protease (PLPro) that regulates SARS-CoV-2, we started with a fragment compound from the COVID Moonshot database. Using computer-aided drug design programs including SeeSar and ADMESAR or SwissADME, we designed 368 compounds and narrowed down our selected compounds according to binding affinity, toxicity, and several other factors. Our final ten compounds held the most promise out of any of the novel compounds we designed from our initial fragment and are currently under consideration by COVID Moonshot.