Exploring the Therapeutic Potential of Moringa oleifera Against Lung Cancer Through Network System Biology and Molecular Docking Analysis

Objective: Lung cancer remains the leading cause of cancer-related mortality worldwide, with significant resistance to conventional therapies, highlighting the urgent need for novel therapeutic strategies. Moringa oleifera (M. oleifera), a medicinal plant rich in diverse bioactive compounds, has shown promising potential for anti-lung carcinoma activity. This study investigates the molecular mechanisms underlying the therapeutic effects of M. oleifera bioactive compounds through an integrated systems biology and molecular docking approach. By constructing comprehensive compound-target-pathway networks, we aim to elucidate the multitarget pharmacology of M. oleifera compounds, providing valuable insights into their potential as therapeutic candidates. Methods: Bioinformatics tools were used to identify 180 phytochemicals from M. oleifera, filtered using Lipinski’s Rule of Five and ADMET properties, yielding 14 lead compounds. Protein-protein interaction (PPI) analysis identified 89 overlapping lung cancer targets, with EGFR being the most enriched in pathway enrichment analysis. Results: In the analysis, Caffeic acid showed the highest binding affinity (-28.97 kcal/mol) with EGFR through molecular docking and maintained stability during molecular dynamics simulations. This interaction also modulates 12 pathways critical to lung cancer, including MAPK, JAK-STAT, and PI3K/AKT pathways. The overall result suggests that Caffeic acid is an EGFR-mediated oncogenic signalling inhibitor. Conclusion: Caffeic acid is a potential candidate for lung cancer therapy, warranting further experimental validation to translate these findings into clinical applications.