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 RNAdependent 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.