Phytochemical Analysis, Antioxidant and Anti-ulcer Potential of Gossypium barbadense L. Leaf Extract (GBLE): In Vitro and In Silico Approaches

Abstract

Gossypium barbadense L. has traditionally been used to manage various ailments. This study evaluated the phytochemical composition, antioxidant potential, and anti-ulcer potential of G. barbadense leaf extract (GBLE) using in vitro and in silico approaches.

Qualitative and quantitative phytochemical analyses were performed, while antioxidant activity was assessed using H₂O₂, NO, DPPH, and ABTS assays. GC-MS was used to identify bioactive compounds, followed by molecular docking with PyRx/AutoDock against selected ulcer-related targets (IPSO, NF-κB, and KEAP-1). Phytochemical screening revealed xanthoproteins, tannins, triterpenes, glycosides, saponins, and flavonoids. GBLE showed notable antioxidant activity, while GC-MS identified several bioactive compounds, including methyl stearate, dodecanoic acid methyl ester, tetracosane, α-copaene, heneicosane, methyl tetradecanoate, heptadecane, hexadecanoic acid methyl ester, humulene, methyl 9-octadecenoate, β-caryophyllene, and eicosane. Molecular docking revealed favourable binding affinities ranging from −7.0 to −3.4 kcal/mol, suggesting stable ligand–protein interactions. Overall, the findings support the antioxidant and anti-ulcer potentials of G. barbadense leaves and suggest that their bioactive constituents may contribute to these effects.