Characterization of the chemical profiles and biological activities of Thesium bertramii Azn. Extracts using a combination of in vitro, in silico, and network pharmacology methods

The genus Thesium, family Santalaceae, comprises about 350 species, and, although many of them are used as functional food and in traditional medicine, there are limited studies evaluating their pharmacological potential. The present study was designed to evaluate the chemical profile, antioxidant, and enzyme inhibition potential of aerial parts and roots of T. bertramii Azn. Extracts were rich in phenolics: MeOH and aqueous extracts of the aerial parts showed the highest total phenolic and flavonoid contents and the best antioxidant activity in most assays. Ethyl acetate extracts of both organs exerted comparable anti-butyrylcholinesterase activity, while their methanol extracts displayed comparable anti-tyrosinase activity. The highest acetylcholinesterase inhibitory activity was recorded from the root's ethyl acetate extract, while that of the aerial parts revealed the best α-amylase and α-glucosidase inhibitory activity. Chemically, the aerial parts were dominated by quercetin derivatives, feruloylquinic acids, caffeoylquinic acids, and elenolic acid glucoside. Roots showed a lower diversity of compounds with elenolic acid, quercetin glycoside, and kaempferol glycoside as major compounds. Additionally, network pharmacology analyses (KEGG and STRING) identified critical molecular pathways and hub genes, including IL6, TNF, BCL-2, and JUN, indicating the multi-target potential of T. bertramii in cancer and cardiovascular diseases. In conclusion, this study assessed the chemical and biological properties of T. bertramii for the first time, and the obtained results indicated the potential of this species as a valuable source of bioactive molecules for the pharmaceutical, food, and cosmetic industries.