Study of Eclipta prostrata compounds with potential inhibition of RNA-dependent RNA polymerase (RdRp) enzyme of Sars-CoV-2 virus using molecular docking

Abstract

The Covid-19 pandemic has emerged as a global health crisis, with no definitive end in sight. In this study, molecular docking was employed to screen compounds derived from Eclipta prostrata for their potential inhibitory effects on the RNA-dependent RNA polymerase (RdRp) enzyme of the Sars-CoV-2 virus. RdRp plays a crucial role in the replication of the virus. A library consisting of 55 natural compounds from E. prostrata was evaluated for their anti-RdRp activity. Among them, five potential compounds exhibited the ability to interact primarily with RdRp through hydrophobic interactions with amino acid groups located in the active site region of RdRp. These compounds include echinocystis acid (T21), eclalbasaponin I (T22), ecliptasaponin A (T23), oleanolic acid (T41), and ursolic acid (T52). These interactions have the potential to render the RdRp enzyme inactive, thereby impeding viral replication. This research holds promise for the development of Covid-19 therapeutics using natural compounds.

Keywords

• covid-19
• eclipta prostrata
• lắp ghép phân tử
• rna-dependent rna polymerase (rdrp)
• sars-cov-2