| 吴波,袁丽萍,朱德发.基于网络药理学及分子对接技术探讨大黄治疗急性胰腺炎的可能分子机制[J].安徽医药,2023,27(6):1103-1106. |
| 基于网络药理学及分子对接技术探讨大黄治疗急性胰腺炎的可能分子机制 |
| Investigating the possible molecular mechanism of Rhubarb in the treatment of acute pancreatitis based on network pharmacology and molecular docking techniques |
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| DOI：10.3969/j.issn.1009-6469.2023.06.010 |
| 中文关键词: 大黄属 胰腺炎 芦荟 谷甾醇 HSP90热休克蛋白质类 前列腺素内过氧化物合酶类 网络药理学 分子对接 |
| 英文关键词: Rheum Pancreatitis Aloe Sitosterols HSP90 Heat-shock proteins Prostaglandin-endoperoxide synthases Network pharmacology Molecular docking |
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| 中文摘要: |
| 目的应用现代网络药理学和分子模拟对接技术探索大黄在急性胰腺炎治疗中的作用机制。方法 2021年 10月至 2022年 2月，从 TCMSP数据平台检索提取大黄有效成分和药物靶标； Genecards、DisGeNET等数据平台检索提取急性胰腺炎的相关靶标。取得相关靶标的交集，以 String数据库构造蛋白质作用网络，并找出关键靶点。 R软件中 “AnnotationHub”数据包对交集靶点进行交集基因本位(GO)及基因组百科全书(KEGG)通路富集分析。 Cytoscape软件建立药物 -疾病靶点网络，并得到主要作用成分； Autodock Vina分析出主要作用成分与关键靶点的结合能。用 Pymol软件对关键蛋白和主要成分进行分子对接。结果共得到 16个药物活性成分和 62个药物靶点；疾病相关靶点 7 111个，其中交集靶点 55个。其中 β-谷甾醇、芦荟大黄素可能为主要有效成分；关键靶标为胱天蛋白酶 8(CASP8)、胱天蛋白酶 -3(caspase-3)细胞周期蛋白依赖性抑制激酶 1A(CDKN1A)、肿瘤蛋白 p53(TP53)、原癌基因蛋白( JUN)、原癌基因蛋白(MYC)、热休克蛋白 90α(、HSP90AA1)、前列腺素内过氧化物合酶 2(PTGS2)。通过分子对接显示 β-谷甾醇、芦荟大黄素与 HSP90AA1、PTGS2、caspase-3等蛋白展现出较好的结合活性。结论大黄可能通过其关键活性成分芦荟大黄素、 β-谷甾醇等成分与 HSP90AA1、PTGS2等靶蛋白相结合进而发挥对急性胰腺炎的治疗作用。 |
| 英文摘要: |
| Objective To explore the mechanism of Rhubarb in treating acute pancreatitis (AP) based on modern network pharmacology and molecular docking techniques.Methods From October 2021 to February 2022, the effective ingredients of Rhubarb anddrug targets were retrieved from the TCMSP database; the relevant targets of acute pancreatitis were collected from Genecards, DisGeN‐ET, and other databases. The intersection of the appropriate targets was acquired. The protein interaction network in accordance withthe String Database was constructed to locate the critical target. The GO and KEGG pathway enrichment on the intersecting targetswere analyzed by the "AnnotationHub" package in R software. Cytoscape software was used to build the drug-disease target networkand obtain the main components. Autodock Vina analyzed the significant components′ binding energy and the key targets. The molecular docking of critical proteins and major components was performed by Pymol software.Results A total of 16 drug active ingredients and 62 drug targets were retrieved; 7111 disease-related targets, including 55 intersecting targets, were collected. The β-sitosterol and aloe-rhodopsin may be the main practical components; the key targets were CASP8, caspase-3, CDKN1A, TP53, JUN, MYC, HSP90AA1, PTGS2, and so forth. Molecular docking indicated that β-sitosterol and aloe-rhodopsin showed good binding activity with the proteins such as HSP90AA1, PTGS2, caspase-3. Conclusion Rhubarb may exerts its therapeutic effects on acute pancreatitis through binding of its key active components such as aloe-rhodopsin and β-sitosterol to the target proteins like HSP90AA1 and PTGS2. |
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