Development of SARS-CoV-2 Therapeutics Using Computer Modeling
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
The Covid-19 pandemic-declared on January 30th, 2020-is still an ongoing and raging problem in the world. With over 117 million cases and over 2 million deaths, the coronavirus pandemic has slowed daily-life. In order to develop therapeutics to SARS-CoV-2, the COVID moonshot project was initiated. In this project, scientists from across the world come together to develop and synthesize compounds to aid in development of therapeutics. In this project, Scientists develop their own compounds and publish their research online for open access to anyone. My group designed compounds using seeSAR and admetSAR and submitted them to the COVID Moonshot Consortium. Our designs began from fragment x0354. In order to develop new compounds, we first designed the compounds using seeSAR From this fragment, we were able to design over 293 compounds, From the designed compounds, we selected the top 20 compounds by binding affinity to input into admetSAR to check for Lipinsky’s rules and other physical and therapeutic properties such as bioavailability and toxicity. From those compounds, our group was able to submit twelve of the compounds because they passed all five of Lipinsky’s rules and had positive bioavailability and negative toxicity. We are currently in the process of performing the same procedure for fragment x11366.
Development of SARS-CoV-2 Therapeutics Using Computer Modeling
The Covid-19 pandemic-declared on January 30th, 2020-is still an ongoing and raging problem in the world. With over 117 million cases and over 2 million deaths, the coronavirus pandemic has slowed daily-life. In order to develop therapeutics to SARS-CoV-2, the COVID moonshot project was initiated. In this project, scientists from across the world come together to develop and synthesize compounds to aid in development of therapeutics. In this project, Scientists develop their own compounds and publish their research online for open access to anyone. My group designed compounds using seeSAR and admetSAR and submitted them to the COVID Moonshot Consortium. Our designs began from fragment x0354. In order to develop new compounds, we first designed the compounds using seeSAR From this fragment, we were able to design over 293 compounds, From the designed compounds, we selected the top 20 compounds by binding affinity to input into admetSAR to check for Lipinsky’s rules and other physical and therapeutic properties such as bioavailability and toxicity. From those compounds, our group was able to submit twelve of the compounds because they passed all five of Lipinsky’s rules and had positive bioavailability and negative toxicity. We are currently in the process of performing the same procedure for fragment x11366.