Targeting COVID-19 (SARS-CoV-2) RNA dependent RNA polymerase through active phytochemicals of ayurvedic medicinal plants Limonia acidissima Linn. And Ocimum sanctum: A molecular docking study

Abstract

Virtual screening of phytochemicals was performed through molecular docking to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published literature on medicinal importance, the phytochemicals from tulsi and wooden apple were selected to search potential inhibitors for RdRp (RNA dependent RNA polymerase) of SARS-CoV-2. The in silico computational results revealed that the phytochemicals such as Limonin, Obacunone, Rutaevin,(-)-(2S)-5,3’-Dihydroxy-4’-methoxy-6’’,6’’-dimethylchromeno-(7,8,2’’,3’’)-flavanone, Lupeol, 5-Hydroxy-2-(-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chroman-4-one, Vitexin, Orientin, and Urosolic acid were found to be effective against the target RdRp(RNA dependent RNA polymerase) of SARS-CoV-2. The protein-ligand interaction study revealed that these phytochemicals bind with the amino acid residues at the active site of the target proteins with a higher binding affinity than remdesivir. Therefore, the core structure of these potential hits can be used for further lead optimization to design drugs for SARS-CoV-2. Also, the medicinal plants containing these phytochemicals like tulsi and wooden apple can be used to formulate suitable therapeutic approaches in traditional medicines.