Phytochemical Composition, Biological Activity and Molecular Docking Studies of the Endemic Marrubium trachyticum Boiss.

Abstract

In this study, Marrubium trachyticum Boiss., which is an endemic species for Türkiye, belonging to the genus Marrubium selected from the family Lamiaceae, was examined. The phytochemical composition of hexane and methanol:chloroform (MeOH/CHCl3) (1:1) extracts of M. trachyticum were analyzed quantitatively by GC-MS and LC-MS/MS. Antioxidant activities of the plant extracts and inhibitory activities for various enzymes were determined. In addition, molecular docking studies were performed to understand how the phytochemicals may have an effect on tyrosinase, α-amylase and α-glucosidase enzyme activities. Since there are no studies on the phytochemical composition and bioactivities of M. trachyticum, the data obtained from this study will be recorded for the first time. The chemical composition of the extract of M. trachyticum was determined by GC/MS and the major compound was the dotriacontane with a percentage of 20.23% followed by nonacosane (19.94%). Phenolic compound analysis of MeOH/CHCl3 extract of M. trachyticum plant was carried out quantitatively by LC-MS/MS and rutin (1200 mg kg-1 extract), kaempferol-3-O-glucoside (100.2 mg kg-1extract), hesperidin (75.97 mg kg-1 extract) were found to be the most abundant main compounds in this plant. While no inhibitory effect of M. trachyticum hexane extract was observed on all three enzymes, methanol-chloroform extract showed inhibitory effect on -glycosidase and tyrosinase enzymes. The in vitro and in silico results are evaluated, it is seen that compounds such as rutin, hesperidin and isoquercitrin are more abundant in the extract and have the highest potential to inhibit both enzymes. The present study's results indicate that M. trachyticum is an excellent source of flavonoid components and other bioactive substances that may be responsible for the observed antioxidant and specific enzyme inhibitory effects.