Integrating molecular docking and network pharmacology to reveal the molecular mechanisms of Anemarrhena asphodeloides in the treatment of non-small cell lung cancer.

Abstract

Non-small cell lung cancer (NSCLC) is a major cause of global mortality. This study investigated Anemarrhena asphodeloides' potential mechanisms in treating NSCLC through network pharmacology and molecular docking, offering a theoretical basis for future experimental and clinical applications of traditional Chinese medicine in lung cancer therapy. Active compounds of Anemarrhena asphodeloides and their relevant targets were identified by network pharmacology methods. Key targets influenced by Anemarrhena asphodeloides in NSCLC were analyzed using the String 11.0 database to construct a PPI network. The binding abilities of these active ingredients to core targets were validated using molecular docking and dynamics simulations. The results of the network pharmacology analysis were validated by in vitro experiments. A total of 15 active compounds from Anemarrhena asphodeloides were identified, corresponding to 432 targets. Molecular docking and dynamics simulations confirmed that kaempferol, asperglaucide, and coumaroyltyramine exhibited strong binding interactions with key proteins such as AKT1, SRC, and HSP90AA1. Additionally, in vitro experiments confirmed that the active compounds of Anemarrhena asphodeloides reduced the expression of AKT1, SRC, and HSP90AA1, thereby inhibiting the malignant characteristics of human NSCLC cells. In conclusion, this study explored the pharmacological mechanisms of Anemarrhena asphodeloides in NSCLC, offering references for further research and supporting its clinical application in NSCLC treatment.