Molecular docking and ADMET profiling of selected Moringa oleifera phytochemicals against key therapeutic targets in type 2 diabetes mellitus

Abstract :

This study investigated the potential of selected Moringa oleifera phytochemicals as inhibitors of key therapeutic targets associated with type 2 diabetes mellitus using molecular docking and computational pharmacokinetic profiling. The structures of the phytochemicals (quercetin, kaempferol, chlorogenic acid, and niazirin) were retrieved from PubChem, while the target protein structures [α-glucosidase (AGL; PDB ID: 2QMJ), dipeptidyl peptidase-4 (PDB ID: DPP-4), and protein tyrosine phosphatase 1B (PDB ID: PTP1B)] were obtained from the RCSB Protein Data Bank. Molecular docking was performed using Molegro Virtual Docker, and protein-ligand interactions were visualized using BIOVIA Discovery Studio Visualizer. Drug-likeness and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties were assessed using SwissADME and pkCSM, respectively. Against α-glucosidase, quercetin exhibited the most favorable MolDock and rerank scores (-119.159 and -107.397 kcal/mol, respectively). Against DPP-4, kaempferol produced the most favorable MolDock score (-70.531 kcal/mol), whereas quercetin produced the best rerank score (-65.059 kcal/mol). Against protein tyrosine phosphatase 1B (PTP1B), kaempferol recorded the most favorable MolDock score (-78.440 kcal/mol), while chlorogenic acid recorded the best rerank score (-74.938 kcal/mol). Interaction analysis revealed hydrogen bonding, hydrophobic contacts, and electrostatic interactions. Quercetin, kaempferol, and niazirin satisfied Lipinski’s rule of five without violations, whereas chlorogenic acid had one violation. Predicted human intestinal absorption values were 77.21%, 74.29%, 36.38%, and 58.33%, respectively. Overall, quercetin and kaempferol demonstrated promising computational profiles, supporting further experimental investigation of their potential relevance to type 2 diabetes mellitus management.

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Citation :

Aiwonegbe AE, et al. Molecular docking and ADMET profiling of selected Moringa oleifera phytochemicals against key therapeutic targets in type 2 diabetes mellitus. Mediterr J Pharm Pharm Sci. 2026; 6(4): 58-72. [Article number: 271]. https://doi.org/10.5281/zenodo.23781370