Investigating the mechanism of action of Gui Zhi Fu Ling Wan in the treatment of endometriosis based on network pharmacology and molecular docking

doi:10.5246/jcps.2023.09.058

Abstract

Abstract:

Endometriosis (EMT) is a prevalent gynecological disorder that significantly impacts the physical and mental well-being of patients. Gui Zhi Fu Ling Wan (GZFLW), a Chinese herbal compound, has shown the potential to alleviate the symptoms of EMT. However, the molecular mechanism of action of GZFLW remains unclear. This study aimed to determine the possible molecular mechanism of GZFLW for treating EMT using network pharmacology and molecular docking techniques. Initially, the TCMSP platform was used to screen the active ingredients of GZFLW, while GeneCards, OMIM, PharmGkb, Disgenet, Drugbank, and TTD databases were employed to identify the relevant target genes of EMT. The data were analyzed using R language, Cytoscapes, and STRING, and the traditional Chinese medicine (TCM) regulatory network and protein-protein interaction (PPI) network maps were constructed by screening the TCM target genes and the disease-related genes. The GO and KEGG enrichment analyses were performed using the R language. Finally, molecular docking was performed between the protein receptors of the core genes and the corresponding small-molecule ligands. After de-duplication, a total of 49 ingredients and 189 predicted targets of GZFLW, along with 1115 EMT targets, were screened. Eighty potential genes were identified by comparing the common targets of GZFLW and EMT. The PPI network of the intersecting genes of GZFLW and the disease included 1218 edges and 80 nodes, and the core genes were AKT1, TP53, TNF, and IL6. The molecular docking results showed that the core genes of GZFLW exhibited good binding affinity to the ingredients.

Key words: Gui Zhi Fu Ling Wan, Endometriosis, Traditional Chinese medicine, Network pharmacology, Molecular docking

Supporting:

Ping Shang, Lin Liu, Yi Fang. Investigating the mechanism of action of Gui Zhi Fu Ling Wan in the treatment of endometriosis based on network pharmacology and molecular docking[J]. Journal of Chinese Pharmaceutical Sciences, 2023, 32(9): 704-719.

Figures/Tables 11

Table 1. The active compounds.

Table 2. The Libscores of four key targets and their interacting compounds.

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