In-Silico Investigation and ADMET Prediction of Potential Antihyperpigmentation Phytochemicals against Tyrosinase Inhibitors

Hyperpigmentation refers to skin conditions involving discoloration, darkening, and changes in pigmentation, including melasma, post-inflammatory hyperpigmentation, ephelides, and lentigines. Melasma, a common acquired hypermelanosis, causes irregular light to dark brown or gray-brown patches on sun-exposed skin and affects around 80% of Indian women. It occurs due to excessive melanin production, which is made through melanogenesis. When melanin builds up in epithelial cells, it’s called melanosis. Epidermal melanosis occurs with normal melanocyte numbers but excess melanin in the upper skin layer. In contrast, dermal melanosis involves melanin in the dermis, between collagen bundles. A molecular docking and ADMET study was conducted using the human tyrosinase protein and 50 phytochemicals that have the potential for antihyperpigmentation in drug discovery. The protein structure was obtained and processed with Biovia Discovery Studio, while phytochemical structures were generated using Open Babel and VConf from NCBI PubChem. Docking was done with PyRx and AutodockVina, and ADMET properties were analyzed using SwissADME and pkCMS. 18-Beta Glycyrrhetinic acid showed the highest binding affinity, with potential anti-hyperpigmentation activity, low toxicity, and good tissue absorption, suggesting it could be a promising candidate for further in vitro studies and antihyperpigmentation drug development.