In silico study of natural chalcone derivatives against RNAdependent RNA polymerase (NSP۱۲) of SARS-CoV-۲ using moleculardocking tools

Background and Aim : COVID-۱۹ is a disease caused by SARS-CoV۲ as a novel coronavirusthat has been causing a pandemic. Nsp۱۲ protein, also known as RNA dependent RNA polymerase(RdRp), catalyzes the synthesis of viral RNA and hence plays an important role in the replicationprocess of SARS-CoV-۲ virus proliferation. The inhibitory effects of natural chalcone derivativesinvestigated against nsp۱۲ of the SARS-CoV-۲.Methods : The molecular docking process was performed using AutoDock software to predict themode of interaction between the best possible conformations of compounds in the active site ofnsp۱۲ enzyme. The ۲D structures of chalcone derivatives including phloretin, phlioridzin andchalconaringenin were prepared by Chem Draw ultra ۸.۰ software and converted into ۳D formatby Hyper Chem۷ using AM۱ semiempirical method. The derivatives were docked into the activesite of nsp۱۲ (PDB ID: ۶M۷۱) by AutoDock software.Results : The docking results showed a high potency of chalcone derivatives as nsp۱۲ inhibitorswith binding energies of -۱۲.۶۰ to -۱۴.۵۰ kcal/mol and chalcone derivatives bind strongly withsome of the amino acid residues in the active site of nsp۱۲ and these active derivatives could formhydrophobic interactions with Pro۶۲۰ and Leu۷۵۸ and hydrogen bonds with Asp۶۲۳, Tyr۶۱۹,Asp۷۶۰, Asn۶۹۱, Glu۸۱ and Asp۷۶۱.Conclusion : These results showed that chalcone derivatives could be considered as promisingcompounds for the development of COVID-۱۹ potential inhibitors after further studies.

کلیدواژه ها:

SARS-CoV-۲ ، Molecular docking ، Chalcone