The invention provides an AI-assisted
network pharmacology exploration method for treating
liver cancer by Qi-tonifying and Zhongzhong decoction, which is used for revealing a
molecular mechanism of the Qi-tonifying and Zhongzhong decoction for treating
liver cancer. The research belongs to the field of computer-aided
drug design, and aims to systematically promote key links of
drug development through a mode of combining multi-
database resource integration with an AI technology. Firstly, a plurality of authoritative databases are comprehensively utilized to screen potential
active components and target genes thereof,
gene expression data in a
GEO database are combined, a
disease-
related gene network is constructed through an AI
algorithm, and core target genes for
liver cancer treatment are accurately recognized. Secondly, on the basis of a ChEMBL
database and an AI auxiliary
screening method, candidate compounds highly related to core target genes are mined; afterwards, through a full-automatic molecular docking technology and
molecular dynamics simulation, the binding performance and stability of the candidate compound and the core target spot on the
molecular level are deeply evaluated, and therefore the stable compound with the excellent binding characteristic is screened out. Finally, the
efficacy and safety of the Qi-tonifying and middle-jiao-strengthening decoction are verified through in-vitro experiments, and a theoretical basis and experimental support are further provided for a
molecular mechanism of the Qi-tonifying and middle-jiao-strengthening decoction for treating liver
cancer. According to the research, on the basis of multi-
database resource integration,
artificial intelligence and an advanced calculation
simulation technology are combined, a
systematic process from
drug discovery to
verification is established, and an innovative method and a practical path are provided for modernization and precise tumor treatment of
traditional Chinese medicine.