Identification of novel tyrosinase inhibitors from piper sarmentosum roxb. oil through chemical profiling and a computational approach

Abstract

The increasing prevalence of drug-resistant skin and other diseases poses a significant challenge to global skin management. Natural products have emerged as a promising source for managing various diseases due to their biological significance and effective reduction of postinflammatory properties, which warrant further investigation through computational research. Notably, 3,4-dimethoxycinnamic acid, a compound found in essential oils, has shown antiproliferative, anti-inflammatory, and antioxidative properties, highlighting its potential in combating hyperpigmentation. To this end, the characterized compounds from Piper sarmentosum Roxb. essential oil was further studied using a computational approach to predict its depigmenting properties. The Schrödinger platform was used to screen bioactive compounds, which were then subjected to molecular dynamics (MD) simulation along with reference compounds. The simulation properties and principal component analysis (PCA) values suggest that this phytochemical has strong binding ability to the active site of tyrosinase, indicating their favorable stability. This also highlights their inhibitory potential on mushroom tyrosinase and tyrosinase activity. These findings provide a solid foundation for the development of a novel tyrosinase inhibitor.