Molecular docking and ADMET study of bioactive compounds of Salvia officinalis against main protease of SARS-CoV۲

COVID-۱۹ is an infectious illness caused by SARS-CoV-۲ has been declared as a global pandemic by WHO.There is an emergent need to search for possible medications and we investigated the potential of compoundsof Salvia officinalis against main protease (Mpro) of the SARS-CoV-۲. The molecular docking process wasperformed using Molecular Operation Environment (MOE) software to predict the mode of interactionbetween the best possible biological conformations of compounds in the active site of Mpro enzyme. The ۲Dstructures of compounds of Salvia officinalis such as Carnosol, Jasmonic acid, Salvianolic acid A,Tanshinone I, Caffeic acid and Luteolin were prepared by Chem Draw ultra ۸.۰ software and converted into۳D format by Hyper Chem۷ using AM۱ semiempirical method. The compounds were docked into the activesite of Mpro (PDB ID: ۶LU۷) by MOE software. The best pose of compounds with the higher score wasselected for ligand-target interaction analysis by the LigX module in MOE software. The docking resultsshowed a high potency of Carnosol and Luteolin as Mpro inhibitors with binding energies of − ۱۲.۴۰ and −۱۱.۸۵ kcal/mol, respectively. Docking studies shows that Salvia officinalis compounds bind strongly withsome of the amino acid residues in the active site of Mpro and these active compounds could form π-πstacking interactions with His۴۱, Met۴۹ and Met۱۶۵ and hydrogen bonds with Cys۱۴۵, Gly۱۴۳, Ser۱۴۴,Glu۱۶۶ and electrostatic interactions with His۱۶۳, Gln۱۸۹ and Asn۴۱۲. In silico ADMET propertiesprediction also shows that Salvia officinalis active compounds had good solubility, absorption, permeation,and non-toxic characteristics. The results of the study showed that two active compounds of Salvia officinalishave high binding affinity with Mpro of SARS-CoV۲ and have good ADMET properties and could beconsidered as promising compounds for the development of COVID-۱۹ potential inhibitors after furtherstudies.

کلیدواژه ها:

COVID-۱۹ ، SARS-CoV-۲ ، Main Protease ، Molecular Docking ، Salvia officinalis