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基于反向分子对接和网络药理学预测木兰花碱抗肿瘤的潜在作用机制 被引量:4

Prediction of the Potential Mechanism of Action of Magnoflorine Against Tumors Based on Reverse Molecular Docking and Network Pharmacology
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摘要 目的利用网络药理学分析方法,基于生物信息大数据分析,以研究木兰花碱抗肿瘤的潜在的分子机制。方法采用PharmMapper服务器挖掘木兰花碱潜在的抗肿瘤靶蛋白,通过对潜在靶蛋白参与的生物过程及KEGG通路分析,了解木兰花碱抗肿瘤的可能机制,用Cytoscape软件构建木兰花碱的"化合物-靶点-通路-疾病"相互关联网络。结果分析结果数据,预测木兰花碱可与238个人源靶蛋白通过多种方式匹配而发挥作用,其中有75个通过20条信号通路参与肿瘤的生物过程。分别是40个靶点参与肿瘤通路,23个靶点参与多聚糖肿瘤通路,15个靶点前列腺癌通路,有13个靶点参与病毒致癌机理,有12个靶点参与化学致癌机理、胰腺癌通路、转录失调的肿瘤通路,10个靶点参与结直肠癌通路、黑色素瘤通路、非小细胞肺癌通路、肾细胞癌通路,9个靶点参与膀胱癌通路、中心碳代谢通路、子宫内膜癌通路、小细胞肺癌通路、慢性髓性白血病通路,8个靶点参与胆碱代谢通路、胶质瘤通路、急性髓性白血病通路,7个靶点参与甲状腺癌通路。主要参与凋亡调控、RNA转录调控、组织代谢、信号转导调控等生物过程中,通过FoxO signaling pathway、Ras signaling pathway、Metabolic pathways、PPAR signaling pathway等信号通路参与抗肿瘤的作用。结论通过对木兰花碱治疗肿瘤潜在靶点的挖掘,我们推测,其可用于治疗胰腺癌、前列腺癌等多种肿瘤,为后期木兰花碱进一步深入研究提供研究方向及理论支持。 Objective To utilize a network pharmacology analysis method based on bioinformatic big data analysis in order to investigate the potential molecular mechanism of magnoflorine anti-tumor. Methods The PharmMapper server was used to mine the potential anti-tumor target proteins of magnoflorine and the biological processes and KEGG pathways involved in the potential target proteins were analyzed to understand the possible mechanisms of magnoflorine anti-tumor, and the Cytoscape software was used to construct the "compound-target-pathway-disease" interconnected network of magnoflorine. "The interconnected network of magnoflorine was constructed by Cytoscape software. Results Analyzing the resultant data, it was predicted that magnoflorine could act with 238 human target proteins by matching in multiple ways, 75 of which are involved in tumor biological processes through 20 signaling pathways. They are 40 targets involved in tumor pathway, 23 targets involved in polysaccharide tumor pathway, 15 targets prostate cancer pathway, 13 targets involved in viral oncogenesis, 12 targets involved in chemical oncogenesis, pancreatic cancer pathway,transcriptional dysregulation of tumor pathway, 10 targets involved in colorectal cancer pathway, melanoma pathway,non-small cell lung cancer pathway, renal cell cancer pathway, 9 targets are involved in bladder cancer pathway, central carbon metabolism pathway, endometrial cancer pathway, small cell lung cancer pathway, chronic myeloid leukemia pathway, 8 targets are involved in choline metabolism pathway, glioma pathway, acute myeloid leukemia pathway, and 7 targets are involved in thyroid cancer pathway. Mainly involved in apoptosis regulation, RNA transcription regulation,tissue metabolism, signal transduction regulation and other biological processes through FoxO signaling pathway, Ras signaling pathway, Metabolic pathways, PPAR signaling pathway and other signaling pathways involved in anti-tumor effects. Conclusion Through the excavation of potential targets of magnoflorine for
作者 唐晓龙 金庆江 王瑞平 王鑫 滕钰浩 汤海林 周逸群 尹浩 金庆雷 Tang Xiaolong;Jin Qingjiang;Wang Ruiping;Wang Xin;Teng Yuhao;Tang Hailin;Zhou Yiqun;Yin Hao;Jin Qinglei(Suzhou Hospital of Integrated Traditional Chinese and Western Medicine,Suzhou 215000,China;Jiangsu Province Hospital of Traditional Chinese Medicine,Nanjing 210009,China)
出处 《世界科学技术-中医药现代化》 CSCD 北大核心 2021年第4期1108-1118,共11页 Modernization of Traditional Chinese Medicine and Materia Medica-World Science and Technology
基金 苏州市科学技术局吴门医派专项课题(SYSD2018182):李中梓温补学术思想整理及辨治肺癌分子机制预测研究,负责人:唐晓龙。
关键词 木兰花碱 网络药理学 反向分子对接 抗肿瘤 作用机制 Magnoflorine Network pharmacology Reverse molecular docking Antineoplastic Molecular mechanism
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