First and Last Name/s of Presenters

Kerin IngegneriFollow

Mentor/s

Dr. Todd Sullivan

Participation Type

Paper Talk

Abstract

The spread of Coronavirus-19 caused a global pandemic resulting in roughly 3.14 million deaths this past year. Our efforts here are to design an antiviral drug using molecular docking studies to target the main protease enzyme used by the virus. This is a known pharmaceutical target meaning the virus can not replicate without this enzyme. There are no known human homologues of this protease thus reducing potential side effects. By employing computer software systems, we have generated a model to produce docking studies using six different criteria evaluating the virtual compounds. The virtual compounds that we employ are drug like and similar in chemical moieties to known inhibitors. The goal is to dock structures readily available to purchase and test in vitro. Then using a pivot table from excel, the duplicates of the virtual compounds with the binding criteria are revealed. These docking studies reveal how tight the virtual compounds are binding at the active site along with structural kinetic data and the end goal is to find that pharmacological hit.

College and Major available

Chemistry

Course Name and Number, Professor Name

CH-395 Undergraduate Research. Dr. Todd Sullivan

Location

Digital Commons

Start Day/Time

5-5-2021 1:00 PM

End Day/Time

5-5-2021 4:00 PM

Students' Information

Kerin Ingegneri - Biology major, Honors student, May 2021

Honorable mention, Dean's Prize: College of Arts and Sciences 2021 award.

academic festival presentation.pptx (53508 kB)
Ingegneri Presentation

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May 5th, 1:00 PM May 5th, 4:00 PM

Integrated Screening for Covid-19 Inhibitors Identification of Pharmaceutical Hits and Theoretical Lead Optimization

Digital Commons

The spread of Coronavirus-19 caused a global pandemic resulting in roughly 3.14 million deaths this past year. Our efforts here are to design an antiviral drug using molecular docking studies to target the main protease enzyme used by the virus. This is a known pharmaceutical target meaning the virus can not replicate without this enzyme. There are no known human homologues of this protease thus reducing potential side effects. By employing computer software systems, we have generated a model to produce docking studies using six different criteria evaluating the virtual compounds. The virtual compounds that we employ are drug like and similar in chemical moieties to known inhibitors. The goal is to dock structures readily available to purchase and test in vitro. Then using a pivot table from excel, the duplicates of the virtual compounds with the binding criteria are revealed. These docking studies reveal how tight the virtual compounds are binding at the active site along with structural kinetic data and the end goal is to find that pharmacological hit.