Event Title

Designing Potential COVID-19 Therapeutics

Advisor(s)

Dr. John Thurmond; Illinois Mathematics and Science Academy

Discipline

Medical and Health Sciences

Start Date

21-4-2021 8:50 AM

End Date

21-4-2021 9:05 AM

Abstract

As of March 9th, 2021, there have been over 117 million confirmed COVID-19 cases and over 2.9 million deaths. A group called COVID Moonshot started developing therapeutics for COVID-19 using Fragment Based Drug Discovery, and discovered 74 good fragments to base drugs upon. They then released this information to the public and asked medicinal chemists across the globe to send in structures based off of the initial fragments. We used SeeSAR to generate these structures, and then we screened the 20 with the best binding affinity to the main protease of COVID-19 through two online programs, SwissADME and admetSAR. None of the structures were found to be inadequate. We submitted the top five compounds with the best binding affinities to COVID Moonshot for further drug development.

Share

COinS
 
Apr 21st, 8:50 AM Apr 21st, 9:05 AM

Designing Potential COVID-19 Therapeutics

As of March 9th, 2021, there have been over 117 million confirmed COVID-19 cases and over 2.9 million deaths. A group called COVID Moonshot started developing therapeutics for COVID-19 using Fragment Based Drug Discovery, and discovered 74 good fragments to base drugs upon. They then released this information to the public and asked medicinal chemists across the globe to send in structures based off of the initial fragments. We used SeeSAR to generate these structures, and then we screened the 20 with the best binding affinity to the main protease of COVID-19 through two online programs, SwissADME and admetSAR. None of the structures were found to be inadequate. We submitted the top five compounds with the best binding affinities to COVID Moonshot for further drug development.