Exploring the molecular mechanism of Taohong Siwu decoction in the treatment of non-small-cell lung cancer based on network pharmacology and molecular docking.

Objective: This study aimed to explore the mechanism of Taohong Siwu decoction (THSWD) in the treatment of non-small-cell lung cancer (NSCLC) by using comprehensive analysis.

Methods: The active components and relevant targets of THSWD were analyzed by network analysis to construct the active component-target-disease network diagram. Gene Ontology analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis were conducted on the core targets by the Metascape database. Molecular docking verification was used for molecular visualization.

Key Findings: A total of 69 active compounds and 114 targets were filtered in lung cancer treatment with THSWD. KEGG analysis suggested that tumor necrosis factor (TNF) signaling pathway, and apoptosis pathway played critical roles. The results of molecular docking showed that populoside_qt with IL-6, baicalein with epidermal growth factor receptor (EGFR), and luteolin with MAPK8 had the strongest binding ability. Moreover, experiment validation revealed that THSWD regulated the expression of IL-6, AKT, Cyclin D1, E-cadherin, and LC3A/B, thereby inhibiting the proliferation and migration ability, promoting apoptosis, and blocking the cell cycle of NSCLC cells.

Conclusions: The potential targets and molecular mechanisms of THSWD in the treatment of NSCLC were preliminarily revealed by a comprehensive analysis in this study, which will provide new ideas and methods for the study of the mechanism of traditional Chinese medicine in treating lung cancer.