Exploring Erythrina flavonoids as potential SARS-CoV-2 RdRp inhibitors through virtual screening, in silico ADMET evaluation, and molecular dynamics simulation studies

Abstract

Abstract The COVID-19 pandemic, caused by SARS-CoV-2, has intensified the search for effective antiviral agents. This study investigates the inhibitory potential of 473 flavonoids from the genus Erythrina against the key enzyme of SARS-CoV-2, RNA-dependent RNA polymerase (RdRp). Virtual screening campaign using molecular docking identified 128 flavonoids with stronger binding energies to RdRp than remdesivir, a WHO-endorsed drug. Lipinski’s Rule of Five and ADMET profiling suggested butein (119) as the promising RdRp inhibitor. Moreover, molecular dynamics simulations revealed that 119 binds effectively to RdRp and interacts with the RNA template and primer, suggesting a multi-faceted inhibitory mechanism. Our findings highlight the potential of Erythrina-derived flavonoids, particularly compound 119, as potent RdRp inhibitors, warranting further experimental studies.