COMPUTATIONAL SCREENING OF FOLATE ANALOGUES AGAINST THE SARS-COV-2 CORONA VIRUS BY MOLECULAR DOCKING

Abstract

The outbreak of corona virus disease 2019 (COVID-19) has created a global health crisis that has had a deep impact on
the way we perceive our world and our everyday lives. To date, there are no specific vaccines or medicines for
COVID-19. COVID-19 virus main protease plays a vital role in mediating viral transcription and replication. In the
present study, folic acid and its analogues (Folate(2-), Pemetrexed, 10-Formyl Folic Acid, Pralatrexate,
Pteroyltriglutamic acid, Pentaglutamyl folate) were screened against COVID-19 virus main protease using Autodock
Vina. Interaction between amino acid of targeted protein and ligands was visualized by Dicovery studio. Docking
studies revealed that the folate analogues compounds showed promising inhibiting activity of Covid-19 main protease
M pro with significant binding energy.