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目的:通过网络药理学和计算机辅助药物设计,找出补中益气汤的潜能成分,并探讨其成为治疗子宫内膜癌的药物的可能性。方法:从DisGeNET和BisoGenet应用程序中收集与子宫内膜癌相关的基因和蛋白质以及从中医药数据库中收集复方中药补中益气汤的成分,运用Cytoscape建立网络关系图,并用CytoNCA筛选出能影响子宫内膜癌的蛋白质。再运用Surflex-Dock对补中益气汤的10种中草药的534个成分与子宫内膜癌相关的蛋白质进行柔性分子对接及分析其在活性位点的结合模式,并使用FAF-Drugs3和OSIRIS进行分子结构的筛选以预测其吸收、分布、代谢、排泄和毒性(ADMET)。结果:补中益气汤的六氢西红柿红素、八氢西红柿红素、新橙皮苷和橙皮苷这4个化合物与子宫内膜癌相关的蛋白质有好的结合亲和力与良好的药物特性。结论:从研究和文献中发现这4个化合物与癌症相关,有望进一步研究成为治疗子宫内膜癌的药物。
OBJECTIVE: To identify the potential components of Bu Zhong Yi Qi Decoction through network pharmacology and computer-aided drug design and to explore its potential as a drug for the treatment of endometrial cancer. Methods: Genes and proteins related to endometrial cancer were collected from DisGeNET and BisoGenet applications, and components of compound Chinese medicine Buzhong Yiqi Decoction were collected from the Chinese medicine database. Cytoscape was used to establish the network diagram and CytoNCA was used to screen out the genes that affect the uterus Endometrial cancer protein. Surflex-Dock was used to connect 534 components of 10 Chinese herbal medicines of Buzhong Yiqi Decoction with endometrial cancer-related proteins to flexible molecular docking and to analyze their binding patterns at the active site and to use FAF-Drugs3 and OSIRIS Molecular structure screening to predict its absorption, distribution, metabolism, excretion and toxicity (ADMET). Results: The four compounds of Buzhong Yiqi Decoction, hexahydrotoluene, octahydro-fucoidan, neohesperidin and hesperidin, have good binding affinity and good pharmaceutical properties with the proteins related to endometrial cancer . Conclusion: It is found from the research and literature that these four compounds are related to cancer and are expected to be further studied into the treatment of endometrial cancer.