Network Pharmacology and Molecular Docking Study of Phytochemicals from Ocimum gratissimum Targeting Diabetes Mellitus Pathways

Network pharmacology has emerged as a powerful computational approach for elucidating the multi-target mechanisms of medicinal plants in complex diseases. Ocimum gratissimum (scent leaf) is extensively used in traditional diabetes management across South West Nigeria, yet the molecular basis of its polypharmacological antidiabetic activity remains unexplored through systems pharmacology. This study employs network pharmacology and molecular docking to investigate the phytochemicals of Ocimum gratissimum and their interactions with type 2 diabetes mellitus target proteins. Bioactive phytochemicals of O. gratissimum were retrieved from the KNAPSACK and Dr. Duke databases. Putative targets were predicted using SwissTargetPrediction and cross-referenced with T2DM-associated targets from DisGeNET and OMIM databases. Protein-protein interaction networks were constructed in Cytoscape, and core targets were identified by topological analysis. Gene ontology and KEGG pathway enrichment analyses were performed. Molecular docking of key phytochemicals against top target proteins (PPARG, PTPN1B, DPP4, INSR) was performed using AutoDock 4.2. Eugenol, rosmarinic acid, luteolin, and apigenin were identified as the core bioactive compounds interacting with the highest-confidence T2DM targets. KEGG analysis implicated PI3K-Akt, MAPK, and insulin resistance pathways. Eugenol and luteolin exhibited the most favourable docking scores against PTP1B (-9.3 and -8.8 kcal/mol). This integrative approach provides a systematic mechanistic framework for the antidiabetic activity of Ocimum gratissimum and prioritises targets for experimental validation. Keywords: network pharmacology, Ocimum gratissimum, type 2 diabetes, molecular docking, PTP1B