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

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. <i>Moringa oleifera</i> (<i>M. oleifera</i>), 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 <i>M. oleifera</i> bioactive compounds for their anti-lung cancer activities through an integrated network modeling and molecular docking approach. By constructing comprehensive compound-target-lung cancer pathway networks, we aim to elucidate the multitarget pharmacology of <i>M. oleifera</i> compounds, providing valuable insights into their potential as therapeutic candidates. Computational pipeline was applied to identify 180 phytochemicals from <i>M. oleifera</i>, filtered using Lipinski's Rule of Five and ADMET properties, resulting in 10 lead compounds followed by their potential biological target proteins in regulating lung cancer progression. We identified 80 targeted proteins involved in lung cancer, with EGFR being the most enriched in pathway enrichment analysis. In the molecular docking analysis, caffeic acid showed the highest binding score (-28.97 kcal/mol) with EGFR forming stable complex during molecular dynamics simulations compared to the known EGFR inhibitor 'erlotinib'. The overall results suggest that caffeic acid, a key bioactive compound in <i>M. oleifera</i>, is an EGFR-mediated oncogenic signaling inhibitor for lung cancer therapy, warranting further experimental validation to translate these findings into clinical applications.