Molecular Docking Study of Selected Phytoconstituents Against Human Diabetic Target Proteins
B. Mahajan Harsh
Department of Pharmaceutical Chemistry, K. B. Raval College of Pharmacy, Shertha, Gandhinagar, Gujarat, India.
R. Prajapati Rishi
Department of Pharmaceutical Chemistry, K. B. Raval College of Pharmacy, Shertha, Gandhinagar, Gujarat, India.
A. Patadiya Ayush
Department of Pharmaceutical Chemistry, K. B. Raval College of Pharmacy, Shertha, Gandhinagar, Gujarat, India.
S. Maheshwari Yatharth
Department of Pharmaceutical Chemistry, K. B. Raval College of Pharmacy, Shertha, Gandhinagar, Gujarat, India.
G. Parmar Dharmesh
Department of Pharmaceutical Chemistry, K. B. Raval College of Pharmacy, Shertha, Gandhinagar, Gujarat, India.
Manisha Kotadiya *
Department of Pharmaceutical Chemistry, K. B. Raval College of Pharmacy, Shertha, Gandhinagar, Gujarat, India.
*Author to whom correspondence should be addressed.
Abstract
Diabetes mellitus is a chronic metabolic disorder characterised by persistent hyperglycaemia resulting from defects in insulin secretion, insulin action, or both. Medicinal plants are widely explored as potential sources of antidiabetic agents because of their diverse phytochemical constituents and comparatively fewer side effects. The present study aimed to evaluate the antidiabetic potential of selected phytoconstituents through molecular docking against diabetes-related target proteins. Phytoconstituents from Momordica charantia, Trigonella foenum-graecum, Syzygium cumini, and Gymnema sylvestre were selected based on their reported medicinal importance. Molecular docking studies were performed using PyRx and AutoDock Vina against alpha-glucosidase, PPAR-γ, and PPAR-δ receptors. Binding affinity, docking score, and ligand–protein interactions were analysed using BIOVIA Discovery Studio. Among the studied compounds, Momordicoside 1 demonstrated the highest binding affinity against alpha-glucosidase, with a docking score of −9.8 kcal/mol. Flavonoids such as Quercetin, Kaempferol, Catechin, Apigenin, and Genistein also exhibited strong and consistent interactions with all target proteins. ADMET analysis showed favourable pharmacokinetic properties for most flavonoids, indicating their suitability as potential drug candidates. The study suggests that these phytoconstituents have promising antidiabetic potential and may serve as lead compounds for future antidiabetic drug development. Further in vitro and in vivo studies are required to validate their therapeutic efficacy and safety.
Keywords: Diabetes mellitus, molecular docking, phytoconstituents, alpha-glucosidase, PPAR-γ, PPAR-δ, ADMET analysis, ligand–protein interaction, antidiabetic activity, AutoDock Vina