Evaluation of the Phytochemical Composition, Antioxidant Activity, and Enzyme Inhibitory Potential of Salvia heldreichiana Within the Framework of Molecular Docking and CAVER Tunnel Analysis.

内容摘要

Medicinal plants are widely used in traditional medicine, and Salvia species hold an important place in Turkish folk medicine. This study comprehensively evaluated the phytochemical composition, antioxidant potential, enzyme inhibitory activity, molecular docking, and CAVER tunnel properties of Salvia heldreichiana. HPLC analysis identified 4-hydroxybenzoic acid, rosmarinic acid, p-coumaric acid, and chrysin as the major bioactive constituents. The extract exhibited high total phenolic content and notable DPPH radical scavenging activity, indicating strong antioxidant potential. GC-MS analysis showed that the volatile fraction was mainly composed of 1,8-cineole, α-pinene, and p-cymene. The methanolic extract also displayed measurable inhibitory activity against acetylcholinesterase and tyrosinase, suggesting potential relevance for neuroprotective and dermatological applications. Molecular docking results demonstrated that rosmarinic acid and chrysin showed strong binding affinities toward the selected protein targets, including 1ACJ, 2Y9X, and 3NVY. In addition, CAVER analysis revealed continuous and structurally feasible tunnels connecting active sites with the protein surface, supporting the plausibility of ligand migration. Overall, the findings suggest that S. heldreichiana, owing to its rich phenolic profile and bioactive properties, may represent a promising natural source for supportive applications against oxidative stress-related and enzyme-associated disorders.