Comprehensive studies on the regulation of non-small cell lung cancer by Zanthoxyli Pericarpium: Insights from network pharmacology and molecular docking

: Zanthoxyli Pericarpium (ZP) is a traditionally cultivated Chinese medicinal herb that also serves as a common dietary seasoning. In the theoretical system of traditional Chinese medicine (TCM), ZP is documented to exert effects of warming the interior to dispel cold, eliminating parasites for detoxification, and alleviating itching. Notably, in clinical practice, ZP has demonstrated distinct therapeutic potential in the management of lung diseases. However, the molecular mechanisms by which ZP regulates non-small cell lung cancer (NSCLC) remain insufficiently elucidated In this study, a comprehensive network pharmacology approach was adopted to identify potential active components of ZP with modulatory effects on NSCLC. Furthermore, molecular docking was conducted to assess the binding stability between the screened active components and key therapeutic targets Through database screening, 4 candidate active components of ZP and 3635 NSCLC-associated disease targets were identified. Subsequently, molecular docking simulations were performed to investigate the binding interactions between 4 key components (Kokusaginin, Quercetin, Skimmianin, and Diosmetin) and 3 key targets (AKT1, EGFR, and HSP90AA1), with results confirming stable binding. Notably, the complexes formed by AKT1-Quercetin, AKT1-Diosmetin, EGFR-Quercetin, and EGFR-Diosmetin showed remarkably high binding stability Quercetin and Diosmetin may play critical roles in the regulation of NSCLC by ZP, while AKT1, EGFR, and HSP90AA1 are likely to be the key targets mediating the therapeutic effect of ZP in NSCLC management. These findings provide a theoretical basis for further exploring the clinical application of ZP in NSCLC treatment.