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.
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.