Investigation of the therapeutic role of Lichong Shengsui Drink for the treatment of ovarian cancer in sight of network pharmacology integrated molecular dynamics

Abstract Objective To explore the mechanism of the Lichong Shengsui Drink (including Panax Ginseng, Epimrdii Herba, Sparganii Rhizoma, Curcumae Rhizoma, Hedysarum Multijugum Maxim, Fritillariae Thunbrgii Bulbus, Cervus nippon and Bigflower Cape Jasmine) in the treatment of ovarian cancer by network pharmacology and molecular docking technology. Methods TCMSP, HERB(http://herb.ac.cn/), SwissTargetPrediction, and TCM-Batman were used to retrieve the chemical components and action targets of drugs; the DEGs of ovarian cancer gene chip: GSE105437, GSE66957, GSE146533 were obtained by GEO2R. The common genes of DEGs and active ingredient targets were obtained by the Venn method. The PPI network of the common genes obtained by STRING, and the network of active ingredients and its target were visualized by Cytoscape 3.10.2. The hub genes of the PPI network and hub ingredient of the active ingredient targets network were obtained by Cytohubba. GO and KEGG enrichment analyses were completed for the ingredient targets, shared genes, and hub proteins. Finally, The structures of common targets and core components were downloaded from PubChem and PDB and were then molecular docked by CB-dock2. Results A total of 90 effective components of this compound were screened out which have 3514 target genes, 2534 DEGs of the ovarian cancer gene chip of GSE105437, GSE66957, and GSE146533 were picked out: they have 185 common genes in total by Venn. The PPI network of the 185 common genes and the ingredient-targets network were then constructed, as well, and hub genes and hub ingredients were identified by Cytohubba. Top 10 genes of ESR1, EGFR, CXCR4, KIT, AKT1, PGR, CD24, SRC, SNAI2, STAT3 and top 10 ingredients of Adenosine triphosphate, 17-beta-estradiol, 17alpha-estradiol, estrone, 11-eicosenoicacid, arachidonate, crocetin, cholesterol, galactosamine, beta-sitosterol were obtained. The first four ingredients were widely perceived as connected to the hub genes. However, 11-eicosenoicacid, arachidonate, and crocetin were still yet not known. With the help of molecular docking technology; the three compounds had excellent binding properties with the hub genes.KEGG pathways of the hub genes were associated with PIP3 activates AKT signaling, intracellular signaling by second messengers, diseases of signal transduction, and so on; and the GO process was associated with cell differentiation, cellular developmental process, cellular response to chemical stimulus, and so on. Conclusion Our study provided valuable information that Lichong Shengsui Drink might regulate the expression of ESR1, EGFR, CXCR4, and so on for the therapy of ovarian cancer in the form of multi-biological process, multi-factors, multi-pathways, and multi-targets.