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邹攀,许红淼,伍永慧,罗欢,蔺婷,王贤文,周芳亮,何迎春.网络药理学、分子对接技术结合体外实验探讨益气解毒方及其活性成分槲皮素抑制鼻咽癌增殖的机制[J].湖南中医药大学学报英文版,2022,42(8):1300-1309.[Click to copy
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| 网络药理学、分子对接技术结合体外实验探讨益气解毒方及其活性成分槲皮素抑制鼻咽癌增殖的机制 |
| 邹攀,许红淼,伍永慧,罗欢,蔺婷,王贤文,周芳亮,何迎春 |
| (湖南中医药大学, 湖南 长沙 410208;湖南省中医药防治眼耳鼻咽喉疾病与视功能保护工程技术研究中心, 湖南 长沙 410208;湖南省中医药防治眼耳鼻咽喉疾病与视功能保护工程技术研究中心, 湖南 长沙 410208;中医药防治眼耳鼻咽喉疾病湖南省重点实验室, 湖南 长沙 410208;中医药防治眼耳鼻咽喉疾病湖南省重点实验室, 湖南 长沙 410208;湖南中医药大学第一附属医院, 湖南 长沙 410007) |
| 摘要: |
| 目的 基于网络药理学、分子对接技术结合体外实验，探讨益气解毒方及其活性成分槲皮素抑制鼻咽癌增殖的可能机制。方法 运用TCMSP、BATMAN-TCM、GEO、GeneCards、OMIM、TTD、PharmGkb等数据库检索益气解毒方的化学活性成分及鼻咽癌的作用靶点；STRING数据库构建可视化PPI网络；关键作用靶点进行GO和KEGG富集分析；采用分子对接验证槲皮素的可能靶点TP53、MYC、MDM2和AKT1；采用CCK-8法和RTCA法检测益气解毒方及主要活性成分槲皮素抑制鼻咽癌细胞CNE-2增殖的效应；采用Western blot检测药物对细胞增殖及PI3K/Akt信号通路关键蛋白表达的影响。结果 筛选得到益气解毒方有效化学成分197种，得到潜在共同作用靶点173个，核心基因为TP53、JUN、MAPK3、MYC等；KEGG分析主要富集在PI3K/Akt、MAPK等信号通路；分子对接结果示槲皮素与TP53、AKT1、MDM2、MYC均具有良好的结合位点；体外实验证实益气解毒方及槲皮素能抑制细胞增殖；药物能下调增殖相关蛋白XIAP、PCNA、Survivin及PI3K/Akt信号通路蛋白PI3K、AKT1、p-AKT1、mTOR的表达水平；激活PI3K/Akt信号通路后，槲皮素抑制细胞增殖的效应被削弱。结论 益气解毒方及主要活性成分槲皮素可能通过下调PI3K/Akt信号通路抑制鼻咽癌细胞增殖。 |
| 关键词: 网络药理学 分子对接 益气解毒方 槲皮素 鼻咽癌 实验验证 |
| DOI：10.3969/j.issn.1674-070X.2022.08.012 |
| Received:March 25, 2022 |
| 基金项目:国家自然科学基金项目（81973914，82104941）；湖南省教育厅项目（21A0229，21C0234）；湖南省卫计委项目（202207015643，202207015049）；湖南中医药大学国内一流建设学科中医学项目（2022ZYX03，2022ZYX22）。 |
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| Discussion of the mechanism of Yiqi Jiedu Prescription and its active ingredient quercetin in inhibiting the proliferation of nasopharyngeal carcinoma by network pharmacology, molecular docking technology combined with in vitro experiments |
| ZOU Pan,XU Hongmiao,WU Yonghui,LUO Huan,LIN Ting,WANG Xianwen,ZHOU Fangliang,HE Yingchun |
| (Hunan University of Chinese Medicine, Changsha, Hunan 410208, China;Hunan Provincial Engineering and Technological Research Center for Prevention and Treatment of Ophthalmology and Otolaryngology Diseases with Chinese Medicine and Protecting Visual Function, Changsha, Hunan 410208, China;Hunan Provincial Engineering and Technological Research Center for Prevention and Treatment of Ophthalmology and Otolaryngology Diseases with Chinese Medicine and Protecting Visual Function, Changsha, Hunan 410208, China;Hunan Provincial Key Laboratory for Prevention and Treatment of Ophthalmology and Otolaryngology Diseases with Chinese Medicine, Changsha, Hunan 410208, China;Hunan Provincial Key Laboratory for Prevention and Treatment of Ophthalmology and Otolaryngology Diseases with Chinese Medicine, Changsha, Hunan 410208, China;The First Hospital of Hunan University of Chinese Medicine, Changsha, Hunan 410007, China) |
| Abstract: |
| Objective To explore the possible mechanism of Yiqi Jiedu Prescription and the active ingredient quercetin in inhibiting the proliferation of nasopharyngeal carcinoma based on network pharmacology, molecular docking and in vitro experiments. Methods Databases such as TCMSP, BATMAN-TCM, GEO, GeneCards, OMIM, TTD and PharmGkb were used to search the chemical active ingredients of Yiqi Jiedu Prescription and targets of nasopharyngeal carcinoma; STRING database was used to build a visual PPI network; GO and KEGG enrichment analysis were carried out for key targets; molecular docking was used to verify the binding sites of quercetin with TP53, MYC, MDM2 and AKT1; CCK-8 method and RTCA method were used to detect the effects of Yiqi Jiedu Prescription and its main compound quercetin on the proliferation of nasopharyngeal carcinoma cell line CNE-2; Western blot was used to detect the effect of drugs on cell proliferation and the expression of key proteins in PI3K/Akt signaling pathway. Results A total of 197 effective compounds of Yiqi Jiedu Prescription were screened, and 173 potential co-action targets were obtained. The core genes were TP53, JUN, MAPK3, MYC, etc. KEGG analysis were mainly enriched in PI3K/Akt, MAPK and other signaling pathways. Molecular docking showed that quercetin had good binding sites with TP53, AKT1, MDM2 and MYC. In vitro experiments had confirmed that Yiqi Jiedu Prescription and quercetin can inhibit cell proliferation. Drugs can down-regulate proliferation-related proteins XIAP, PCNA, Survivin and the expression levels of PI3K/Akt signaling pathway proteins PI3K, AKT1, p-AKT1, and mTOR. After activating the PI3K/Akt signaling pathway, the effect of quercetin on cell proliferation was weakened. Conclusion Yiqi Jiedu Prescription and its main compound quercetin may inhibit the proliferation of nasopharyngeal carcinoma cells by down-regulating PI3K/Akt signaling pathway. |
| Key words: network pharmacology molecular docking Yiqi Jiedu Prescription quercetin nasopharyngeal carcinoma experimental verification |
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