Exploring the mechanism of Kanglixin capsules in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking

This study explores the mechanism of action of KangLiXin capsule (KLX) in the intervention of non-small cell lung cancer (NSCLC) using network pharmacology and molecular docking methods to identify its potential targets and pathways, provide new directions for experimental research on the prevention and treatment of NSCLC with KLX, and offer scientific evidence for its clinical application. The chemical composition was collected through Traditional Chinese Medicine Systems Pharmacology, Herb and domestic and international authoritative databases, supplemented with the data and validated the structure of Simplified Molecular Input Line Entry System with Pubchem, and predicted the targets in the Swisstargetprediction platform. Meanwhile, NSCLC-related target information was collected and standardized in GeneCards, Online Mendelian Inheritance in Man and Drugbank disease databases, and Wayne diagrams were drawn to show the overlap and discrepancy in the Microbiology Letter platform. Next, the intersecting targets of KLX and NSCLC were constructed into a protein-protein interaction network to identify the core targets and visualized in Cytoscape 3.10.0. Based on the identified targets, a "drug-active ingredient-target" network model was constructed. The intersected targets were imported into Database for Annotation, Visualization and Integrated Discovery for gene ontology annotation and Kyoto encyclopedia of genes and genomes pathway analysis and visualized in WBC. Finally, molecular docking was carried out between the screened core target and the corresponding active ingredient, and the binding energies were calculated and the two-dimensional and three-dimensional model diagrams of molecular docking were drawn. A total of 66 active compounds were screened from KLX, and 688 related gene targets were identified. We obtained 1379 disease targets of NSCLC and 187 intersecting targets. The gene ontology analysis yielded 1145 entries covering biological processes, cellular components, and molecular functions. The Kyoto encyclopedia of genes and genomes analysis revealed 178 pathways, with the most critical one being the NSCLC pathway (hsa05223). In addition, molecular docking showed that the representative compounds in KLX were able to bind stably to some of the core target proteins of NSCLC, exhibiting strong binding activity. Network pharmacological analysis revealed the complex regulatory relationship of KLX. Molecular docking experiments verified the stable binding of the active compounds in KLX to the targets.