IN SILICO PREDICTION OF INHIBITORY POTENTIAL OF A PUNICALAGIN β-ANOMER AGAINST SARS-COV-2 MAIN PROTEASE (MPRO)

The pandemic caused by the new coronavirus has resulted in a global health emergency and prompted an urgent need for treatment strategies. No target-specific drugs are currently available SARS-CoV-2, but drug candidates targeting viral replication cycle being explored. A prime target of drug-discovery efforts is SARS-CoV-2 main protease (Mpro). In this work, we identified potential inhibitor using silico methodologies. Molecular docking molecular dynamics studies were carried out to ascertain inhibitory action α β anomers Punicalagin from fruit peel Punica granatum against Mpro protease. results revealed that β-anomeric configuration punicalagin allowed access more hydrogen bonds hydrophobic interaction leading higher selectivity specificity β-anomer than α-anomer. Therefore, could act as may candidate