Network pharmacology and molecular docking of Cymbopogon citratus: Ethnomedicinal applications validation in IBS validation in IBS

Background: Cymbopogon citratus (DC.) Stapf (lemongrass) is widely valued for its anti-inflammatory and antioxidant properties, but its therapeutic potential in irritable bowel syndrome (IBS) remains underexplored.

Methods: To clarify the multi-target mechanisms of C. citratus on IBS the integrative network pharmacology combined with molecular docking techniques were utilized. Active components were subjected to screening, then potential pharmacokinic targets were identified of which were mapped to create the Protein–Protein Interaction (PPI) networks. Key biological pathways were revealed by functional enrichment analysis through GO and KEGG, followed by the validation and KEGG, followed by the validation of compound– protein interactions through molecular docking.

Results: The five pivotal central governing hub genes were: AKT1, TNF, ESR1, EGFR, and SRC which were responsible for inflammation, epithelial window salf, and neurotransmission IBS mechanisms. From the many identified phytoconstituents, AKT1 (–10.7 kcal/mol) and EGFR (– 9.5 kcal/mol) docking analyses revealed Isoorientin and Luteolin had the strongest binding affinities, while the rest of the docking analyses revealed the strongest molecular association were through stable hydrogen bonding and hydrophobic interactions.

Conclusion: This study provides computational evidence that C. citratus acts through a multi- target mechanism, influencing pathways involved in IBS pathophysiology. The strong binding activity of Isoorientin and Luteolin highlights their potential as lead compounds for further pharmacological and experimental validation.