Exploring the Mechanism of Huachansu Injection for Lung Cancer Based on Network Pharmacology and Molecular Docking

Huachansu injection (HCSI), a clinical traditional Chinese medicine (TCM) preparation, is used to treat non-small cell lung cancer (NSCLC), but the mechanisms of its core components (bufadienolides) remain to be further elucidated. The study aims to explore the mechanisms of bufadienolides from HCSI against NSCLC through network pharmacology and molecular docking.

The bufadienolides components in HCSI were retrieved from relevant literature. By integrating data from public databases, we identified relevant targets of bufadienolides and NSCLC, then constructed a protein- protein interaction (PPI) network and a "drug-components-targets" network. The key targets and the core components were screened via topological analysis of two networks, and their binding affinity was evaluated through molecular docking, with enrichment analysis performed.

A total of 26 bufadienolides components and 5396 NSCLC targets were collected. The PPI network indicated that HCSI treatment of NSCLC primarily through 10 key targets: HSP90AB1, HSP90AA1, SRC, ESR1, EGFR, BCL-2, MTOR, CCND1, STAT3, and AKT1. Enrichment analysis showed that HCSI treatment of NSCLC mainly involves peptidyl serine phosphorylation, protein kinase complex, PI3K-AKT, and MAPK signaling pathway. Additionally, molecular docking showed that CCND1 and HSP90AB1 had the best binding energy with the core components.

HCSI therapy for NSCLC has the advantage of multi-component, multi-target, and multipathway synergistic regulation. It primarily inhibits cancer cell proliferation, induces cell cycle arrest and apoptosis through targets such as HSP90, CCND1, and AKT1, and related pathways.

The study provides significant theoretical support for understanding the pharmacological basis and mechanisms of HCSI in the treatment of NSCLC, and lays the foundation for developing new multitargeted treatment strategies for NSCLC based on HCSI.