Insilico Studies Unveiling the Hepatoprotective Potential of Morus alba Linn: Docking and ADMET Analysis

Abstract

The goal of the drug discovery process is to search for new drug molecules which can bind to a specific target known to be involved in causing a disease. This study aims to identify potential inhibitors against the TGF-β-type-I receptor (PDB Id-1VJY) by developing ligands through molecular docking and ADMET-based virtual screening. The plant-based nature product database of Morus alba Linn  is utilized for this purpose. The resultants hits, identified as actives were evaluated by molecular docking studies to get insight into their potential binding interaction with the target protein. 1-deoxynojirimycin (A1), Catechin (A2), Cyanidine-3-rutinoside (A3), Cyclomulberrin (A4), Kaempferol (A5), Kuwanon-G (A6), Morusin (A7), Mulberrin (A8), Mulberrofuran-G (A9), Quercetin-3-(6-malonylglucoside) (A10), Quercitrin (A11), Rutin (A12), were selected for the molecular docking.ADMET based virtual screening ligand/Compound (A1, A2, A4, A5, A7, A8, A9) passes the lipinski’s rule. Compound A4 (-10.7 kcal/mol), A5 (-10.4 kcal/mol) and A8 (-9.9 kcal/mol) had the highest binding affinity to the active site in TGF-β-type-I receptor. In conclusion, based on docking score and ADMET virtual screening, Cyclomulberrine (A4) (-10.7 kcal/mol) more affinity toward the TGF-β-type-I receptor that could be investigated further in the search for Hepatoprotective agent.