Investigation of Active Compounds in Propolis Structure Against Sars Cov-2 Main Protease by Molecular Docking Method: In Silico Study

Abstract

It was aimed to investigate the active ingredients limonin, quercetin and kaempferol in propolis against SARS-CoV-2 main protease(MPro) using in silico methods. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) screening of ligands assists US to state their absorption properties, toxicity, and drug-likeness. Ligand molecules obtained from PubChem in smiles format were loaded on SWISSADME and PROTOX-II webservers for ADMET screening. The three compounds in propolis were obtained from the PubChem database. Compounds were located at the active site of the SARS-CoV-2 MPro receptor with PDB ID:6LU7. Molecular docking work was done with Autodock program. Molecular docking results were found as -8.7 kcal/mol in limonin, -7.5 kcal/mol in quercetin and -7.7 kcal/mol in kaempferol. In silico ADMET estimation showed they have a potential for antiviral therapy. In conclusion, we thought that propolis active components limonin, quercetin and kaempferol have the potential to be a SARS CoV-2 MPro inhibitor.