Using Protein Ligands to Start Development of a COVID-19 Treatment
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
For over a year now, the novel virus known as SARS-CoV-2 has been causing infections throughout the world, resulting in many seriously ill patients, and even numerous deaths. A consortium called COVID Moonshot was created in response to the virus, and it aims to crowdsource designed molecules from across the world to test for potential antivirals. Through the use of programs such as See-SAR and AdmetSAR, many compounds were designed based off of a fragment ligand from SARS-CoV-2’s main protease, 5R83. The ligand (x0434) was sourced from COVID Moonshot’s database of fragments.
After designing over 100 new compounds, the strongest binding ones were selected, and then run through AdmetSAR, an ADMET structure–activity relationship database, to predict the characteristics of each molecule as a drug, such as its ability to pass through the blood-brain barrier and its capabilities of hERG inhibition. After analyzing the compounds for the safest potential drugs, five were selected as the best potential candidates.
Using Protein Ligands to Start Development of a COVID-19 Treatment
For over a year now, the novel virus known as SARS-CoV-2 has been causing infections throughout the world, resulting in many seriously ill patients, and even numerous deaths. A consortium called COVID Moonshot was created in response to the virus, and it aims to crowdsource designed molecules from across the world to test for potential antivirals. Through the use of programs such as See-SAR and AdmetSAR, many compounds were designed based off of a fragment ligand from SARS-CoV-2’s main protease, 5R83. The ligand (x0434) was sourced from COVID Moonshot’s database of fragments.
After designing over 100 new compounds, the strongest binding ones were selected, and then run through AdmetSAR, an ADMET structure–activity relationship database, to predict the characteristics of each molecule as a drug, such as its ability to pass through the blood-brain barrier and its capabilities of hERG inhibition. After analyzing the compounds for the safest potential drugs, five were selected as the best potential candidates.