Event Title

Using Protein Ligands for Design and Synthesis of a COVID-19 Treatment

Session Number

Project ID: MEDH 36

Advisor(s)

Dr. John Thurmond, Illinois Mathematics and Science Academy

Discipline

Medical and Health Sciences

Start Date

20-4-2022 10:05 AM

End Date

20-4-2022 10:20 AM

Abstract

For several years, 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. The compounds are currently being synthesized.

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Apr 20th, 10:05 AM Apr 20th, 10:20 AM

Using Protein Ligands for Design and Synthesis of a COVID-19 Treatment

For several years, 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. The compounds are currently being synthesized.