DATA-DRIVEN MOLECULAR DOCKING AND COMPUTATIONAL ANALYSIS OF ANTI-HYPERGLYCEMIC COMPOUNDS FROM MANGIFERA INDICA

Abstract

This study presents a comprehensive systematic review of data-driven molecular docking and computational analysis of anti-hyperglycaemic compounds derived from Mangifera indica, integrating computational predictions with experimental evidence to evaluate their therapeutic potential in the management of type 2 diabetes mellitus. A total of 68 research articles were reviewed, encompassing docking simulations, in vitro enzyme assays, in vivo animal models, and limited clinical studies. The analysis revealed that mango-derived phytochemicals such as Mangifera, quercetin, gallic acid, and catechins consistently demonstrate strong binding affinities with key diabetic targets including alpha-glucosidase, alpha-amylase, dipeptidyl peptidase-4, protein tyrosine phosphatase 1B, glucokinase, AMP-activated protein kinase, and GLUT4 transporters. These interactions translate into multiple pharmacological effects, including inhibition of carbohydrate-digesting enzymes, preservation of incretin hormones, enhancement of insulin signalling, and facilitation of cellular glucose uptake. The evidence highlights the multi-target and synergistic nature of mango phytochemicals, underscoring their relevance for addressing the complex pathophysiology of type 2 diabetes. Convergence between docking predictions and experimental validations reinforces the reliability of computational methods as effective tools for natural product research. However, despite strong preclinical evidence, the review identified significant gaps, including limited human clinical data, variability in computational methodologies, and insufficient pharmacokinetic evaluations. The cumulative findings position Mangifera indica as both an ethnopharmacological resource and a scientifically validated candidate for modern therapeutic development. By systematically synthesizing insights from 68 articles, this review establishes a robust foundation for future research aimed at standardizing computational pipelines, conducting pharmacokinetic and toxicity studies, and advancing mango-derived compounds toward clinical application as safe, effective, and accessible antidiabetic interventions.