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

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