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

TL;DR

This study explores the primary metabolites in three basil species, revealing their potential therapeutic value through integrin-targeted mechanisms.

Contribution

The study introduces a multi-omics approach to uncover novel integrin-mediated therapeutic mechanisms in basil primary metabolites.

Findings

291 primary metabolites were identified with significant interspecific variation across three Ocimum species.

Network pharmacology predicted 28 core targets, including integrins and kinases, linked to key signaling pathways.

Molecular docking confirmed strong binding potential of tripeptides to integrin subunits.

Abstract

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.

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