Scolymus hispanicus L. From Algerian Flora: Phytochemical Profiling, Biological Assessment, and Molecular Docking Insights

Scolymus hispanicus L. extracts exhibited significant bioactive properties. The dichloromethane extract was rich in polyphenols and flavonoids, while phytochemical screening revealed coumarins, sterols, triterpenes, tannins, and carbohydrates. Volatile profiling by HS-SPME-GC-MS identified 27 compounds, with α-pinene (30.9%) as the dominant component, followed by 2(4H)-benzofuranone, dodecane derivatives, octanoic acid, lauric acid, and limonene. Antidenaturation assays showed that the n-hexane extract effectively inhibited protein denaturation, surpassing aspirin, likely due to α-pinene and limonene. Dichloromethane extract displayed strong antibacterial activity against five pathogenic bacterial strains, including three Gram-positive species. Antifungal tests indicated Candida albicans was sensitive, while Saccharomyces cerevisiae was resistant; Fusarium sp. and Botrytis sp. showed reduced growth at higher extract concentrations. Molecular docking of 32 volatile compounds against bacterial dihydrofolate reductase (DHFR) and fungal lanosterol 14α-demethylase (CYP51) revealed strong binding affinities for compounds such as hexadecene, 1,2-epoxy, and hexahydrofarnesyl acetone, consistent with the observed antimicrobial activity. These results demonstrate the potential of S. hispanicus L. extracts as promising sources of novel antimicrobial agents.