Potential mechanism of four agents decoction in the treatment of endometriosis based on network pharmacology and molecular docking

Abstract

Endometriosis is a commonly encountered gynecological disease in women, which seriously affects the life quality of patients. In Chinese traditional medicine, Four Agents Decoction is utilized in the clinical treatment of endometriosis for pain release. However, the actual mechanism underlying this treatment remains unclear. In this study, the active constituents (OB≥30%, DL≥0.18) and the corresponding targets of Four Agents Decoction were obtained from TCMSP database. And the genes associated with endometriosis were downloaded from Malacards database for constructing a PPI network of herb-target-endometriosis-related genes. Targeted genes and endometriosis-related genes were overlapped to obtain the potential targets of Four Agents Decoction. RWR analysis was conducted on the PPI network by taking the potential targets as seed. Genes with the top 50 affinity coefficients were taken as the key genes of Four Agents Decoction in treating endometriosis. Then GO and KEGG analyses were performed to determine the key pathways of Four Agents Decoction in the treatment of endometriosis. The herbs-active constituents- genes interaction network was then constructed. The key target IL6 of the Four Agents Decoction in treating endometriosis was obtained by the topology analysis of gene interaction network. The binding of IL6 to its corresponding active constituents of the drug was verified by molecular docking prediction. Based on those measures mentioned above, we mined the key active constituents, potential targets, and the main regulatory pathway of Four Agents Decoction in treating endometriosis. We further discovered by employing the molecular docking that the key target was well bound to its corresponding active constituents. We believe that our findings can open up new possibility for a better application of Four Agents Decoction in the clinical treatment of endometriosis.