GC-MS Phytochemical Profiling and Computational Analysis of Butea monosperma Plant for Antidiabetic α-Amylase Inhibition

Butea monosperma is a traditional medicinal plant with antidiabetic and anti-inflammatory properties. This study aimed to investigate its α-amylase inhibitory potential through physicochemical evaluation, GC–MS profiling, molecular docking, and ADMET analysis. The hydroalcoholic extract yielded ۱۰.۵ % recovery. Physicochemical assessments confirmed acceptable ash values, low moisture content, and absence of heavy metals, pesticides, and pathogenic organisms. Phytochemical screening revealed abundant phenolics and flavonoids along with moderate levels of tannins, saponins, and cardiac glycosides, indicating the presence of bioactive secondary metabolites. GC–MS analysis identified ۵۵ compounds, predominantly cyclic dipeptides, phenolic acids, phenolic alcohols, aromatic acids, fatty acids, and minor sterols. The major constituents include L-prolyl-L-valine, ۳,۶-diisopropylpiperazin-۲,۵-dione, hydrocinnamic acid, tyrosol, and benzeneacetic acid, as compounds associated with antioxidant, antimicrobial, anti-inflammatory, and cardioprotective activities. Molecular docking against α-amylase (PDB ID: ۶Z۸L) demonstrated that several phytochemicals exhibited binding affinities comparable to or stronger than that of the native ligand (–۴.۲ kcal/mol). Cholesta-۴,۶-dien-۳-ol (–۶.۴ kcal/mol), indole-۳-methyl (–۴.۹ kcal/mol), and di-isononyl phthalate (–۴.۸ kcal/mol) formed stable interactions with key catalytic residues ASP۲۰۶, TRP۲۰۳, and LYS۱۴۰. ADMET analysis highlighted the favorable druglikeness of small phenolic molecules, such as hydrocinnamic acid, apocynin, t-butylhydroquinone, tyrosol, and L-prolyl-L-valine, which showed improved safety and pharmacokinetic profiles relative to the native ligand. Collectively, these findings affirm Butea monosperma is a rich source of potential α-amylase inhibitors and support further in vitro, in vivo, and formulation-based investigations for antidiabetic therapeutic development.

کلیدواژه ها:

Butea monosperma ، GC-MS analysis ، &alpha ، -amylase inhibition ، In silico computational analysis ، Phytochemical profiling ، Antidiabetic potential