COMPUTER-AIDED ANALYSIS OF FENUGREEK PHYTOCONSTITUENTS FOR PHARMACOLOGICAL ACTIVITIES USING PHYTOCHEMICAL SCREENING AND MOLECULAR DOCKING APPROACHES

Abstract

Objective: The goal of the current study was to compare the phytochemical properties of aqueous, ethanolic, and hydroalcoholic extracts of Trigonella foenum-graecum L. seeds and to use computer-aided molecular docking to examine the therapeutic potential of its main phytoconstituents for anti-dandruff, anti-alopecia, and antioxidant properties. Materials and Methods: Soxhlet extraction was used to separate the powdered seeds of Trigonella foenum-graecum L. using aqueous, ethanolic, and hydroalcoholic (50:50, v/v) solvent systems. The primary secondary metabolites were identified using qualitative phytochemical screening. Thin Layer Chromatography (TLC) and High-Performance Liquid Chromatography (HPLC) were used to further evaluate the hydroalcoholic extract in order to identify flag chemicals such as diosgenin and kaempferol. AutoDock Vina combined with PyRx was used to perform molecular docking investigations against protein targets that are anti-dandruff (PDB ID: 2XFH), anti-alopecia (PDB ID: 4K7A), and antioxidant (PDB ID: 3VXI). Discovery Studio Visualizer was used to examine protein–ligand interactions, and SwissADME and ProTox-II were used to estimate pharmacokinetics and toxicity. Result: When compared to aqueous and ethanolic extracts, the hydroalcoholic extract showed the richest phytochemical profile. The presence of diosgenin and kaempferol was verified by TLC and HPLC analysis. Molecular docking revealed that kaempferol had the strongest binding against the anti-dandruff target, diosgenin had a promising interaction with the anti-alopecia target, and quercetin had the highest affinity toward the antioxidant target. The chosen phytoconstituents had acceptable safety profiles and good drug-likeness, according to ADME and toxicity assessments. Conclusion: The results show that Trigonella foenum-graecum L. is an important source of bioactive phytochemicals with strong anti-dandruff, anti-alopecia, and antioxidant properties. Phytochemical screening, chromatographic characterisation, and molecular docking are integrated to give scientific evidence for the creation of phytoconstituents derived from fenugreek as potential therapeutic candidates.