In silico ADMET, molecular docking and molecular simulation-based study of glabridin’s natural and semisynthetic derivatives as potential tyrosinase inhibitors

Hyper-pigmentation conditions may develop due to erroneous melanogenesis cascade which leads excess melanin production. Recently, inhibition of tyrosinase is the main focus investigation as it majorly contributes This property can be exploited in medicine, agriculture, and cosmetics. Present study aims find a natural safe alternative molecule inhibitor. In this study, human enzyme was modelled unavailability its crystal structure look into degree efficacy glabridin 15 derivatives Docking performed by Autodock Vina at catalytic core enzyme. Glabridin effects on melanoma cell lines also elucidated analysing cytotoxicity effect Computational ADME analysis done SwissADME. Molecular dynamic simulation further evaluate interaction profile these molecules kojic acid (positive inhibitor) with respect apo protein. Notably, four 5′-formylglabridin, dimer, 5′-prenyl R-glabridin exhibited better binding affinity than glabridin. effectively inhibited production dose dependent manner. Among these, 5′-formylglabridin displayed highest docking score − 9.2 kcal/mol. properties bioactivity Molinspiration web server SwissADME presented potential drug candidates. The explores understanding for development suitable inhibitor/s prevention hyperpigmentation. However, detailed vivo required suggest anti-melanogenic compound.