Integration of network pharmacology, molecular docking and molecular dynamics simulation to explore active ingredients and mechanism of sparganii rhizoma on lung cancer

Background: With high incidence and mortality rates, lung cancer has brought a huge burden to patients' families and society. Sparganii Rhizoma, a famous anti-cancer herb, has demonstrated good effects on lung cancer. However, the underlying active ingredients and mechanism of Sparganii Rhizoma on lung cancer were not yet clear. Objectives: This study integrated network pharmacology, molecular docking and molecular dynamics simulation to explore the active ingredients and mechanism of Sparganii Rhizoma on Lung Cancer. Methods: Three databases and several related studies were used to screen the ingredients and targets of Sparganii Rhizoma and lung cancer, respectively. The enrichment analyses were performed using the Matascape database, and the protein-protein interaction (PPI) and ingredient-target-pathway networks were constructed. Finally, molecular docking and molecular dynamics simulations were used to verify the key active ingredients and targets of Sparganii Rhizoma in lung cancer. Results: A total of 129 ingredients and 1101 targets of Sparganii Rhizoma, and 150 targets of lung cancer, were obtained. Network pharmacology identified 57 active ingredients, 27 targets, and 86 signaling pathways for Sparganii Rhizoma in lung cancer. The results of molecular docking indicated that the key active ingredients included sparstolonin B, emodin, adenosine, 4-hydroxycinnamic acid, and so on, and the key targets were Cytochrome P450 1A2 (CYP1A2), Prostaglandin G/H synthase 2 (PTGS2), and Dual specificity mitogen-activated protein kinase kinase 1 (MAP2K1). In a molecular dynamics simulation, sparstolonin B bound to CYP1A2, PTGS2, and MAP2K1 with good affinity. Conclusion: Based on the integration of network pharmacology, molecular docking and molecular dynamics simulation, this study revealed the potential active ingredients and mechanisms of Sparganii Rhizoma on lung cancer.