Design of oral antivirals for COVID-19
Advisor(s)
Dr. John Thurmond; Illinois Mathematics and Science Academy
Discipline
Chemistry
Start Date
21-4-2021 8:50 AM
End Date
21-4-2021 9:05 AM
Abstract
COVID-19, caused by the SARS-CoV-2 virus, has resulted in over 119 million cases worldwide and over 2.6 million deaths as of March 2021. Remdesivir is an intravenous antiviral used to treat the virus, but there is still a need for oral antivirals for COVID-19. To find suitable molecules to be used in an antiviral medicine, SeeSAR, a drug design platform, was used to design and measure estimates of sample molecules binding to the main protease (Mpro) of SARS-CoV-2. SwissADME was used to calculate and compare ADME properties for all resulting newly designed compounds. 99 compounds were designed and analyzed, and the results were presented in the paper. The best 10 compounds were submitted to COVID Moonshot, a crowdsourced initiative with the goal to find an antiviral drug for COVID-19.
Design of oral antivirals for COVID-19
COVID-19, caused by the SARS-CoV-2 virus, has resulted in over 119 million cases worldwide and over 2.6 million deaths as of March 2021. Remdesivir is an intravenous antiviral used to treat the virus, but there is still a need for oral antivirals for COVID-19. To find suitable molecules to be used in an antiviral medicine, SeeSAR, a drug design platform, was used to design and measure estimates of sample molecules binding to the main protease (Mpro) of SARS-CoV-2. SwissADME was used to calculate and compare ADME properties for all resulting newly designed compounds. 99 compounds were designed and analyzed, and the results were presented in the paper. The best 10 compounds were submitted to COVID Moonshot, a crowdsourced initiative with the goal to find an antiviral drug for COVID-19.