Phytochemical analysis of Silybum marianum flowers: Quantitative analysis of natural compounds and molecular docking application

Abstract

Secondary metabolites in plants, identifying, quantifying, and determining the biological activity of plants enables the use of plants in different fields such as pharmacology, food, and cosmetics. Different chromatographic methods such as GC-MS/MS (volatile compounds, fatty acid) and LC-MS/MS (phenolic compounds) are used to identify and quantify these secondary metabolites. Silybum marianum is a member of the Asteraceae family and grows naturally. It is known among the public by names such as Thistle, Virgin Mary Thorn, and Milky Kengel. In this study, S. marianum hexane extract was analyzed by GC-MS/MS, and the methanol-chloroform (1:1 v/v) extract was analyzed by LC-MS/MS. Palmitic acid methyl ester (17.96%), linoleic acid methyl ester (14.20%), and sesquicineole (10.22%) were determined by GC-MS/MS. Moreover, LC-MS/MS analysis resulted in the quantification of chlorogenic acid (250.171 µg/g extract), salicylic acid (234.95 µg/g extract), isoquercitrin (210.65 µg/g extract), and rutin (102.05 µg/g extract). According to the analysis results, palmitic acid and chlorogenic acid were detected as the main components of fatty acid and phenolic compound respectively. Molecular docking was applied to determine their interaction with the urease enzyme. Palmitic acid and chlorogenic acid interaction with urease were calculated as a MolDock score of -104.63, and -113.21, with binding energies of -3.70, and -6.50 kcal/mol respectively. According to the results, chlorogenic acid may be a urease enzyme inhibitor.