Liquid Chromatography-Electrospray Ionization-Tandem Mass Spectrometry Profiling, Antioxidant, Antibacterial, and Antidiabetic Properties of Fagonia cretica L.: Insights From In Vitro and In Silico Approaches

Abstract

This study provides an integrative evaluation of the aqueous extract of Fagonia cretica L., a species long employed in traditional medicine but insufficiently characterized through systematic experimental and computational approaches. The phytochemical profile, established by LC–ESI–MS/MS, revealed a predominance of phenolic acids (salicylic, ferulic, sinapic, gallic), flavonoids (quercetin, luteolin, apigenin, catechin, epicatechin), and the stilbene resveratrol. Quantitative assays confirmed a substantial phenolic load and flavonoid content. Biological investigations demonstrated that the extract exerted moderate yet consistent antioxidant capacity in DPPH, ABTS, CUPRAC, and ferric assays. Antibacterial activity was more selective, with pronounced inhibition against S. aureus and Micrococcus luteus, but negligible effect on E. coli. Inhibition of α-amylase was observed, indicating weak to modest metabolic benefits, though less potent than acarbose. In silico analyses reinforced these findings. ADMET predictions suggested favorable absorption and safety profiles for most constituents, with minimal risks of mutagenicity or carcinogenicity. Molecular docking identified quercetin, luteolin, and catechin as leading compounds, displaying strong binding affinities across antioxidant, antibacterial, and antidiabetic protein targets—at times surpassing reference ligands. Molecular dynamics simulations of representative complexes confirmed the stability of these interactions under physiological conditions.