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基于分子对接技术探讨胃萎清颗粒干预慢性萎缩性胃炎“炎-癌”关键mRNA的机制 被引量:4

Mechanism research of Weiweiqing Granules for key mRNA associated with chronic inflammation transforming into gastric adenocarcinoma based on molecular docking technology
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摘要 目的:明确慢性萎缩性胃炎'炎-癌'相关的关键mRNA,运用分子对接技术探讨胃萎清颗粒治疗慢性萎缩性胃炎的可能机制。方法:通过生物信息学技术挖掘TGCA和GEO数据库中172例临床胃黏膜样本的基因芯片数据(正常人、慢性萎缩性胃炎、胃腺癌),筛选慢性萎缩性胃炎'炎-癌'相关的mRNA。采用Cytoscape3.2.1软件中的12种算法筛选关键mRNA。以KEGG进行通路富集分析,以String数据库进行邻近蛋白互作分析。以此为关键靶点,采用SystemsDock与前期通过LC-Q-TOF-MS、GC-MS所鉴定的8个胃萎清颗粒药物组分,进行分子对接,分析药物组分与关键mRNA靶蛋白的相互作用程度。结果:筛选出慢性萎缩性胃炎'炎-癌'相关mRNA 13个,其中,CCND1为慢性萎缩性胃炎'炎-癌'相关的关键mRNA。其富集通路47条,与癌症相关通路33条,与胃癌相关通路19条,与其邻近的10个蛋白发生相互作用,产生相互作用关系41条。8个胃萎清颗粒的药物组分均与CCND1具有较好的结合活性,PKD/PKI>5。结论:CCND1可能为慢性萎缩性胃炎'炎-癌'转化的关键分子,胃萎清颗粒的8个药物组分可能通过调节CCND1的表达阻断'炎-癌'转化。 Objective:Screening the key mRNA associated with the progression of chronic inflammation shifting to gastric adenocarcinoma in chronic atrophic gastritis(CAG)to explore the effective mechanism of Weiweiqing Granules for treating CAG through molecular docking technique.Methods:It was analyzed on the array data of 172 samples from GEO and TGCA database containing with normal mucosa,CAG mucosa,gastric adenocarcinoma(GAC)mucosa by bioinformatic analysis to screening the candidate mRNAs associated with the progression of CAG to GAC.The key mRNA was identified by Cytoscape 3.2.1 software.Its biological pathway enrichment analysis was carried out with KEGG and building protein interaction diagrams was by String database.The protein of key mRNA as drug target,the interaction between the target and the drug components of Weiweiqing Granules identified by LC-Q-TOF-MS,GC-MS was analyzed by SystemsDock.Results:Totally 13 mRNA were related to inflammation and cancer in CAG and CCND1 was the key mRNA.Through the biological pathway enrichment,the study gained 47 pathways.A total of 33 pathways of them was related to cancer.Ninteen pathways were relevant to gastric cancer.Moreover,10 proteins and 41 interactive relationship was drawn in protein interaction diagrams.Above all,CCND1 mRNA was the key mRNA and had good binding activity with 8 drug components of Weiweiqing Granules(PKD/PKI>5).Conclusion:CCND1 may be the key biomarker in the process of CAG transforming into GAC.The eight drug components of Weiweiqing Granules may block the process of inflammation shifting to cancer by regulating the expression of CCND1.
作者 潘静琳 温舒婷 文艺 李培武 刘雨丰 符滨 汪雪琦 刘凤斌 PAN Jing-lin;WEN Shu-ting;WEN Yi;LI Pei-wu;LIU Yu-feng;FU Bin;WANG Xue-qi;LIU Feng-bin(Department of Spleen-Stomach and Liver Diseases,Traditional Chinese Medicine Hospital of Hainan Province,Haikou 570203,China;Department of Gastroenterology,No.1Affiliated Hospital of Guan gzhou University of ChineseMedicine,Guangzhou510405,China;Department of Gastroenterology and Hepatology,Hospital of TraditionalChinese Medicine in Zhongshan City,Zhongshan528400,China;Department of Gastroenterology,Hospital of Traditional Chinese Medicine in Qingyuan City,Qingyuan511500,China)
出处 《中华中医药杂志》 CAS CSCD 北大核心 2019年第10期4542-4546,共5页 China Journal of Traditional Chinese Medicine and Pharmacy
基金 广东省中医药局中医药强省建设专项资金中医优势病种突破项目(No.粤中医函[2015]19号) 广东省中医药局中医药强省建设专项资金第二批名中医师承项目(No.粤中医函[2015]93号) 2017年广东省自然基金项目(No.2017A030310121)~~
关键词 慢性萎缩性胃炎 炎-癌 关键mRNA 胃萎清颗粒 Chronic atrophic gastritis Inflammation transforming into Cancer Key mRNA Weiweiqing Granules
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