In silico and in vitro study of phytochemicals isolated from the leaves of Iraqi Xanthium strumarium L. against pathogenic microorganisms

Xanthium strumarium L. (Cocklebur), belonging to the Asteraceae family. Widely distributed in Iraq from the North to the South. The present study describes the pharmacognostic features of the plant. The phytochemical screening for the leaves of this plant to detect the secondary metabolites and isolation of active compounds present in the leaves of this plant, Investigating the antibacterial property of the isolated compounds using molecular docking with topoisomerase II enzyme. Furthermore, studying the in vitro antifungal activity of isolated compounds. Isolation and purification of four medicinally active compounds from hexane and ethyl acetate extract by column chromatography and PLC. From 100g of the leaves, powder of Xanthium strumarium was done for the first time in Iraq. These are Stigmasterol, Lupeol, Luteolin, and Apigeninm, confirmed by LC-MS, UV, IR, 1HNMR and 13CNMR. Molecular binding interaction using in silico study demonstrated that all compounds except lupeol have specificity towards the topoisomerase II binding site and are considered suitable antimicrobial compounds. The activity of compounds was better against gram-positive than gram-negative bacteria. Furthermore, having good activity as an antifungal.