In SILICO PREDICTION OF INHIBITORY POTENTIAL OF a PUNICALAGIN Β-Anomer AGAINST SARS-COV-2 MAIN PROTEASE (MPRO)

Abstract

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

Anti-COVID-19 Potential of Ellagic Acid and Polyphenols of Punica granatum L.

“…The cleavage site recognized by the protease appears in proteins involved in human innate immunity and may interfere with the immune response to viral infection [45]. Due to the apparent suitability of 3CL pro for drug development, a vast range of studies have included plant polyphenol-3CL pro docking, including PUN, punicalin, corilagin, chebulagic acid and geraniin, as well as EA and urolithins [93,104,[106][107][108][109][110][111][112][113][114]. The catalytic dyad of 3CL pro is composed of H41 and C145, and in silico docking showed that EA and its precursors form H-bonds with the catalytic C145 residue [104,[106][107][108]114].…”