GC–MS PROFILING AND MOLECULAR DOCKING REVEAL MULTITARGET ANTIDIABETIC PHYTOCONSTITUENTS FROM MUCUNA PRURIENS (L.) DC. LEAVES
CHIZOBA PAUL UGWU1*, SAMUEL CHUKWUEMEKA MELUDU1, CHIDIEBERE EMMANUEL UGWU1, CHARLES CHIJIOKE DIKE1
1 Human Biochemistry Department, Faculty of Basic Medical Sciences, College of Health Sciences, Nnamdi Azikiwe University, Awka, Nigeria.
Afr. J Pharm Res Dev; Volume 18(2): 888-898; 2026
ABSTRACT
Mucuna pruriens leaf has attracted increasing attention as a potential therapeutic agent for the management of type 2 diabetes mellitus (T2DM), particularly in low-resource settings where affordable treatment options are needed. This study investigated the phytochemical composition and in silico antidiabetic potential of M. pruriens leaf extract. Gas chromatography–mass spectrometry (GC–MS) analysis identified thirty-three bioactive compounds, predominantly unsaturated fatty acids, terpenoids, alcohols, and cyclic hydrocarbons. The major constituents were oleic acid (12.78%), 1,3-dioxolane (9.31%), trans-13-octadecenoic acid (8.69%), oleic acid derivatives (8.54%), and n-hexadecanoic acid (6.43%). Molecular docking against α-amylase, α-glucosidase, and dipeptidyl peptidase-IV (DPP-IV) revealed several compounds with binding affinities comparable to or greater than those of metformin. Trans-13-octadecenoic acid and 11,13-dimethyl-12-tetradecen-1-ol exhibited the strongest interactions with α-glucosidase (−6.4 kcal/mol), while 3,7,11-tridecatrienoic acid demonstrated high affinity for α-amylase (−6.4 kcal/mol) and DPP-IV (−5.6 kcal/mol). Oleic acid derivatives consistently showed favorable binding across all target enzymes. Ligand–protein interactions were stabilized by hydrogen bonding, hydrophobic interactions, and van der Waals forces within the enzyme active sites. These findings suggest that M. pruriens leaf contains bioactive phytochemicals with multitarget inhibitory potential against key enzymes involved in glucose metabolism, supporting its promise as a source of affordable plant-derived therapeutics for the management of T2DM.
Keywords: Mucuna pruriens, Type 2 diabetes mellitus, Bioactive Compounds, molecular docking, antidiabetic activity.
Correspondence: [email protected]
DOI: https://doi.org/10.59493/ajopred/2026.2.16 | ISSN: 0794-800X (print); 1596-2431 (online)