Integrating Computational Modeling and Experimental Validation to Unveil Tyrosinase Inhibition Mechanisms of Flavonoids from Alhagi graecorum.

ABSTRACT: Flavonoids, natural compounds ubiquitous in the human diet, are esteemed for their multifaceted pharmacological properties. The tyrosinase inhibitory capacity of five flavonoids from Alhagi graecorum was investigated through a comprehensive integration of in vitro and in silico methodologies. Molecular docking simulations demonstrated the proficient binding of the isolated compounds to the principal binding site of tyrosinase, akin to the standard tyrosinase inhibitor kojic acid. These compounds exhibited analogous binding affinities, among which compound 5 manifested notably heightened levels of polar bonds and hydrophobic interactions. Molecular dynamics (MD) simulations were utilized to explore the interaction dynamics between the isolated flavonoids and tyro

SUBMITTER: Alruhaimi RS 

PROVIDER: S-EPMC11603274 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature