IN SILICO INVESTIGATION OF CONVOLVULUS PROSTRATUS AS A POTENTIAL SOURCE OF Α-GLUCOSIDASE INHIBITORS FOR DIABETIC MANAGEMENT
DOI:
https://doi.org/10.22159/ijap.2026v18i2.57305Keywords:
α-glucosidase inhibitors, Convolvulus prostratus, Molecular docking, Molecular dynamics simulation, Diabetes mellitusAbstract
Objective: Diabetes mellitus (DM) remains a major global health concern, and inhibition of intestinal α-glucosidase is a well-established therapeutic approach for managing postprandial hyperglycemia. Convolvulus prostrates (C. prostratus) contains several phytochemicals with reported antidiabetic relevance. This study aimed to computationally assess selected constituents from C. prostratus for their potential α-glucosidase interactions using an integrated in silico strategy.
Methods: Molecular docking, molecular mechanics–generalized born surface area binding free energy calculations, 100 ns molecular dynamics (MD) simulations, and absorption, distribution, metabolism, excretion, and toxicity predictions were performed to evaluate the interaction profiles and drug-likeness of prioritized phytoconstituents against human maltase–glucoamylase (PDB ID: 3TOP).
Results: Among the screened compounds, A18 (identified as quercetin, a well-known flavonoid previously reported in C. prostratus), showed comparatively favorable docking affinity (ΔG = −9.549 kcal/mol) and MM-GBSA binding energy (ΔG_bind = −31.44 kcal/mol) relative to the other constituents evaluated. MD simulations indicated that the quercetin–enzyme complex maintained stable binding, with consistent interactions involving key catalytic residues such as Asp1157, Asp1279, and Asp1526. ADMET profiling suggested good oral absorption and acceptable physicochemical characteristics, while noting that its predicted blood–brain barrier permeability may represent a potential liability for an intestinal enzyme inhibitor.
Conclusion: This study provides computational support for quercetin’s contributory role as one of the phytochemicals in C. prostratus capable of interacting with α-glucosidase. While quercetin demonstrated favorable in silico interaction and pharmacokinetic features compared with the other evaluated constituents, these findings primarily reinforce its known bioactivity and highlight the need for further in vitro and in vivo validation to substantiate its therapeutic relevance.
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Copyright (c) 2026 MAHENDRA GOWDRU SRINIVASA, AMITHA SHETTY, SHREYA H. KANCHAN, PRANAMYA, KRISHNA YALLAPPA KOLACHI, PRABITHA PRABHAKARAN
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