Screening of Biologically active Ferrocene based compounds as potential inhibitors of RNA dependent RNA polymerase (RdRp) of SARS-CoV-2: A molecular docking, DFT calculations and ADME study

Abstract

The in-silico molecular docking study has great potential to find out the active compound against various proteins of different types of pathogens. Keep in this mind we employed these techniques to find out ferrocene based bioactive compounds as potential inhibitors against RdRp of SARS-COV-2. DFT calculation of 45 ferrocenyl systems have been carried oute. Among the 45 reported ferrocene-based antiviral, antibacterial, antiparasitic, antifungal compounds; 19 have been found as a better potential inhibitor of RdRp of SARS-COV-2 in comparison with remdesivir. The antiviral (hepatitis Cvirus) agent, i.e., 1, 1' –diarylated ferrocene derivative (1) shows highest binding affinity (-9.6kcal/mol) with RdRp protein of SARS-COV-2. The compound (7), Ferrocenyle-6-aminopenicillinic acid bioconjugate active against staphylococcus aureus and staphylococcus epidermidis and compound (6)anti-parasitic Ferrocene based Mefloquine derivative effective against entamoeba histolytica and plasmodium falciparum has shown a promising result in the inhibition of the function of RdRp. The ADME study shows 3d and 3e compounds have promising binding affinity as well as physiochemical and pharmacokinetic properties. We believe that this finding will be helpful to design ferrocene based potential drug for fight against SARS-CoV-2.