Exploring the Therapeutic Potential of Natural Products: A Computational and Pharmacophore-Based Study of Antidiabetic Agents
Abstract
Natural products have long served as a foundational source for drug discovery, offering unique chemical structures and diverse biological activities that are challenging to replicate synthetically. This study provides a comprehensive exploration of various plant-derived compounds—such as trigonelline, resveratrol, pterostilbene, curcumin, vanillin, and phytochemicals from Triphala—as potential therapeutic agents in addressing metabolic and oncological disorders. Utilizing a computational framework, we performed molecular docking, pharmacophore modeling, and protein–ligand interaction analyses to assess binding affinities and interaction profiles with key antidiabetic and anti-ulcer targets. Notably, Nigelline demonstrated superior binding affinity and stability at the active sites of insulin-stimulating proteins, outperforming standard drugs like Buformin. Similarly, S-Allyl-L-cysteine-S-oxide mirrored the pharmacophoric features of Glibenclamide, validating its potential as a natural insulin secretagogue. Curcumin derivatives and Triphala compounds also exhibited promising inhibitory activities against glucose-regulating enzymes, suggesting their utility in managing postprandial hyperglycemia. Furthermore, Gurmarin, a peptide from Gymnema sylvestre, showed insulin-mimetic properties through effective binding to the insulin receptor. The findings highlight the untapped potential of natural products as templates for safer, plant-based drug development and underscore the value…
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