Designing Potential COVID Therapeutics Through Computer Aided Drug Design
Advisor(s)
Dr. John Thurmond; Illinois Mathematics and Science Academy
Discipline
Medical and Health Sciences
Start Date
21-4-2021 9:10 AM
End Date
21-4-2021 9:25 AM
Abstract
The COVID-19 pandemic has been extremely damaging to society and much work has been done to develop vaccines and therapeutics to prevent more such damage. The COVID Moonshot project crowdsources compound designs from worldwide sources for development into therapeutics. In order to send compounds of our own to contribute to the project, we selected the starting fragment x0995 (PDB: 5RF3) from the COVID Moonshot database and imported it into SeeSAR. We then designed new compounds based on the fragment and determined their characteristics. We used AdmetSAR and SwissADME to collect more ADME calculation data on these compounds. Using this data, we selected the five compounds we believe would be best suited for use in COVID therapeutics. These compounds were submitted to the COVID Moonshot project to be analyzed, synthesized, and tested. We believe they can potentially be used as therapeutics to combat COVID-19.
Designing Potential COVID Therapeutics Through Computer Aided Drug Design
The COVID-19 pandemic has been extremely damaging to society and much work has been done to develop vaccines and therapeutics to prevent more such damage. The COVID Moonshot project crowdsources compound designs from worldwide sources for development into therapeutics. In order to send compounds of our own to contribute to the project, we selected the starting fragment x0995 (PDB: 5RF3) from the COVID Moonshot database and imported it into SeeSAR. We then designed new compounds based on the fragment and determined their characteristics. We used AdmetSAR and SwissADME to collect more ADME calculation data on these compounds. Using this data, we selected the five compounds we believe would be best suited for use in COVID therapeutics. These compounds were submitted to the COVID Moonshot project to be analyzed, synthesized, and tested. We believe they can potentially be used as therapeutics to combat COVID-19.