Exploring the mechanism of aidi injection for lung cancer by network pharmacology approach and molecular docking validation

Zhenjie Zhuang; Tong Lin; Lixia Luo; Weixin Zhou; Junmao Wen; Haifu Huang; Zhanhua Liu; Lizhu Lin

doi:10.1042/BSR20204062

Exploring the mechanism of aidi injection for lung cancer by network pharmacology approach and molecular docking validation

Biosci Rep. 2021 Feb 26;41(2):BSR20204062. doi: 10.1042/BSR20204062.

Authors

Zhenjie Zhuang^#¹, Tong Lin^#¹, Lixia Luo¹, Weixin Zhou¹, Junmao Wen¹, Haifu Huang², Zhanhua Liu^#³, Lizhu Lin^#³

Affiliations

¹ Guangzhou University of Chinese Medicine, Guangzhou, China.
² Department of Oncology, Shenzhen Hospital of Guangzhou University of Chinese Medicine, Shenzhen, China.
³ Department of Oncology, The First Affiliated Hospital of Guangzhou University of Chinese Medicine, Guangzhou, China.

^# Contributed equally.

Abstract

Background: Aidi injection (ADI) is an effective Traditional Chinese medicine preparation widely used for lung cancer. However, the pharmacological mechanisms of ADI on lung cancer remain to be elucidated.

Methods: A network pharmacology (NP)-based approach and the molecular docking validation were conducted to explore underlying mechanisms of ADI on lung cancer. The compounds and target genes were screened by Traditional Chinese Medicine Systems Pharmacology (TCMSP) database and Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine (Batman-TCM) database. The STRING database was utilized for protein interaction network construction. The R package clusterProfiler was used for bioinformatics annotation of hub target genes. The gene expression analysis and survival analysis were performed based on The Cancer Genome Atlas (TCGA) database. The Autodock Vina was used for molecular docking validation.

Results: A total of five key compounds with 324 putative target genes were screened out, and 14 hub target genes were identified for treating lung cancer. Six hub genes could influence the survival of non-small cell lung cancer (NSCLC) patients. Of these hub genes, the expression pattern of EGFR, MYC, PIK3CA, and SMAD3 were significantly higher in the LUSC, while PIK3CA and RELA expressed lower in the LUAD group and LUSC group, respectively. These six hub genes had good docking affinity with the key compounds of ADI. Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis showed that ADI may exert therapeutic effects on lung cancer by regulating critical pathways including the thyroid hormone signaling pathway, MAPK signaling pathway, and PI3K-Akt signaling pathway.

Conclusions: The present study explored the potential pharmacological mechanisms of ADI on lung cancer, promoting the clinical application of ADI in treating lung cancer, and providing references for advanced researches.

Keywords: Aidi Injection; lung cancer; network pharmacology; pharmacological mechanisms.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Carcinoma, Non-Small-Cell Lung / genetics
Carcinoma, Non-Small-Cell Lung / therapy*
Computational Biology
Humans
Lung Neoplasms / genetics
Lung Neoplasms / therapy*
Medicine, Chinese Traditional*
Molecular Docking Simulation
Protein Interaction Maps