Primary Metabolites in Three Ocimum Species: Compositional Diversity, Network Pharmacology, and Integrin-Targeted...

Ocimum (basil) is a globally significant medicinal and culinary herb. While its bioactive secondary metabolites are well-studied, the medicinal potential of its abundant primary metabolites (amino acids, vitamins, carbohydrates, steroids) remains largely unexplored. To address this gap, we employed an integrated multi-omics strategy. First, UPLC-MS/MS-based metabolomics quantified primary metabolites across six distinct Ocimum accessions (Ocimum × africanum, Ocimum tenuiflorum, Ocimum gratissimum). Profiling identified 291 primary metabolites, revealing significant interspecific variation, with 273 differential accumulated metabolites (DAMs). Subsequent network pharmacology analysis of 61 high-impact DAMs predicted 516 potential targets. Protein-protein interaction refinement yielded 28 core targets, predominantly integrins (ITGB1, ITGB3, ITGA4, ITGA2B, ITGAV) and kinases (IGF1R, PIK3CA, SRC). Enrichment analysis implicated these targets in focal adhesion, ECM-receptor interaction, and PI3K-Akt signaling pathways. Molecular docking confirmed strong potential binding (binding energy < -7 kcal/mol) between key tripeptides (e.g., Met-Ser-Tyr, Phe-Cys-Gln) and integrin subunits. Antioxidant assays (DPPH, ABTS, FRAP) further showed significant genotypic variation. This study systematically deciphers the primary metabolome of Ocimum and, through a multi-omics approach, reveals novel integrin-mediated mechanisms underpinning its potential therapeutic value, providing a foundation for developing basil-based nutraceuticals and pharmaceuticals.