An integrated in silico and in vitro approach for the identification of natural products tyrosinase inhibitors

The biosynthesis of melanin, the main protein involved in skin pigmentation, involves tyrosine, the enzyme
tyrosinase, and ultraviolet radiation. However, an imbalance in this process can promote cutaneous
hypermelanosis (CH), which causes spots on the skin. The CH treatment involves techniques and products
with high adverse reactions. In this context, research has been increased into natural products. However,
investigations using computational tools combined with evaluations of enzyme inhibition (in vitro) and
toxicity tests are scarce. In this study, we evaluated thirteen bioactive compounds using virtual screening
(SwissADME and SwissTarget Prediction software), and the most promising molecules were tested for
tyrosinase inhibitory effects and cytotoxicity assays (MTT). Kaempferol, apigenin, and quercetin revealed
better in silico bioavailability and tyrosinase inhibition parameters (94.8, 91.9, and 88.4%, respectively).
Additionally, these molecules demonstrated different cytotoxicity profiles at 24 and 48 hours of exposure.
Our evidence indicates that the flavonoids tested are promising agents in inhibiting tyrosinase