1st International and 10th National Iranian Conference on Bioinformatics

Molecular docking and ADMET study of bioactive compounds of Salvia officinalis against main protease of SARS-CoV2

Paper ID : 1292-ICB10

Authors:

Tooba Abdizadeh *

Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran

Abstract:

COVID-19 is an infectious illness caused by SARS-CoV-2 has been declared as a global pandemic by WHO [1-2]. There is an emergent need to search for possible medications [3] and we investigated the potential of compounds of Salvia officinalis against main protease (Mpro) of the SARS-CoV-2 [4]. The molecular docking process was performed using Molecular Operation Environment (MOE) software to predict the mode of interaction between the best possible biological conformations of compounds in the active site of Mpro enzyme. The 2D structures 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 8.0 software and converted into 3D format by Hyper Chem7 using AM1 semiempirical method. The compounds were docked into the active site of Mpro (PDB ID: 6LU7) by MOE software. The best pose of compounds with the higher score was selected for ligand-target interaction analysis by the LigX module in MOE software. The docking results showed a high potency of Carnosol and Luteolin as Mpro inhibitors with binding energies of − 12.40 and − 11.85 kcal/mol, respectively. Docking studies shows that Salvia officinalis compounds bind strongly with some of the amino acid residues in the active site of Mpro and these active compounds could form π-π stacking interactions with His41, Met49 and Met165 and hydrogen bonds with Cys145, Gly143, Ser144, Glu166 and electrostatic interactions with His163, Gln189 and Asn412. In silico ADMET properties prediction 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 officinalis have high binding affinity with Mpro of SARS-CoV2 and have good ADMET properties and could be considered as promising compounds for the development of COVID-19 potential inhibitors after further studies.

Keywords:

COVID-19, SARS-CoV-2, Main Protease, Molecular Docking, Salvia officinalis

Status : Paper Accepted (Poster Presentation)