Integrated in silico analysis of rosa canina phytochemicals targeting tyrosinase: Molecular docking, adme, and toxicity predictions

Abstract

Rosa canina is a medicinal plant rich in phenolics, flavonoids, and vitamins with antioxidant, anti-inflammatory, and dermatoprotective effects. In this study, twenty-five phytochemicals were retrieved from Dr. Duke’s Database and optimized using Avogadro. Tyrosinase crystal structure was prepared in UCSF Chimera, and molecular docking was performed with PLANTS in a defined pocket. Interactions were analyzed in BIOVIA Discovery Studio, followed by ADME profiling with SwissADME and toxicity assessment via ProTox 3.0. Docking showed linoleic acid, alpha-tocopherol, and oleic acid had the best affinities, stabilized by hydrogen bonding and hydrophobic contacts with catalytic residues (His53, His189, His193, Arg54). ADME predictions indicated high gastrointestinal absorption for fatty acids and vitamins, but poor absorption and drug-likeness violations in glycosylated flavonoids. Toxicity predictions revealed most compounds were non-mutagenic and non-cytotoxic, though nephrotoxicity appeared in polyphenols. Linoleic and oleic acids displayed the most favorable overall safety.