In silico exploration of phytocompounds from AYUSH-64 medicinal plants against SARS CoV-2 RNA-dependent RNA polymerase.

ABSTRACT:

Background

The AYUSH 64 formulation helps to treat mild to moderate cases of COVID-19. Although several drugs have been proposed to combat COVID-19, no medication is available for SARS-CoV-2 infection. The RNA-dependent RNA polymerase (RdRp) is the pivotal enzyme of SARS-CoV-2 replication, so it could be considered a better drug target for experimental studies.

Objective

The AYUSH-64 formulation plants exhibited multiple therapeutic properties; thus, the present study aims to screen the phytocompounds of these plants against SARS CoV2 RdRp to identify specific compounds that could potentially affect COVID-19 infection.

Materials and methods

PatchDock and AutoDock tools were used for docking experiments. MD simulations and Density Functional Theory (DFT) calculations o

SUBMITTER: Cheemanapalli S 

PROVIDER: S-EPMC11565463 | biostudies-literature | 2024 Nov-Dec

REPOSITORIES: biostudies-literature