Huangqi Guizhi Wuwu decoction in peripheral neurotoxicity treatment using network pharmacology and molecular docking.
Huangqi Guizhi Wuwu decoction in peripheral neurotoxicity treatment using network pharmacology and molecular docking.
复制标题
黄芪桂枝五物汤在周围神经毒性治疗中的应用网络药理学和分子对接。
DOI：
10.1097/md.0000000000031281
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发表时间：
2022-10-21
期刊：
影响因子：
1.6
通讯作者：
中科院分区：
文献类型：
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作者：
本研究预测了黄芪桂枝五物汤治疗奥沙利铂所致周围神经病变的核心活性成分及其可能的作用机制。利用相应的数据库完成关键靶点的相互作用（PPI）网络和相应基因的富集分析。利用相关软件对关键靶点和关键化合物进行了分子对接。黄芪桂枝五物汤口服吸收对应的60个化学成分对应157个独特靶点，体外透皮吸收对应的233个化学成分对应155个独特靶点。化疗诱导的周围神经病变有1074个独特的靶点。最后，根据上述三个靶标数据集，筛选了三个共同的关键靶标（SLC 6A 2、SLC 6A 3和SLC 6A 4）和两个关键化合物（6-姜酚和nuciferin）。结果表明，PPI网络的共同关键靶点涉及23个相关蛋白。在相关GO富集结果中，有33项与生物过程相关，13项与细胞组成相关，21项与分子功能相关，4项KEGG途径富集。L1000激酶和GPCR微扰分析表明，相关蛋白对多组激酶基因的表达有影响。HPA显示，三个共同的关键目标的富集是组织特异性的。对接结果表明，6个基团结构稳定。黄芪桂枝五物汤内服和外用可预防和控制周围神经毒性。其防治作用可能与其参与调节神经递质的转运、交感神经活动和转运有关。该机制的组织学部位主要分布在肾上腺、胎盘、脑、肠、肺等，对血液无特异性。根据分子对接的预测结果，6-姜酚和荷叶素可以与三个共同的关键靶点紧密结合。
In this study, we predicted the core active compounds of Huangqi Guizhi Wuwu decoction in treatment of oxaliplatin-induced peripheral neuropathy and the related potential mechanism. Corresponding database was used to complete the interaction (PPI) network of key targets and the enrichment analysis of corresponding genmes. Molecular docking of key targets and key compounds was carried out using relevant software. The 60 chemical components corresponding to the oral absorption of Huangqi Guizhi Wuwu decoction correspond to 157 unique targets, and the 233 chemical components corresponding to percutaneous absorption in vitro correspond to 155 unique targets. There were 1074 unique targets for chemotherapy-induced peripheral neuropathy. Finally, three common key targets (SLC6A2, SLC6A3, and SLC6A4) and two key compounds (6-Gingerol and nuciferin) were screened according to the above three target datasets. The results showed that The PPI network of common key targets involved 23 associated proteins. In the related GO enrichment results, there were 33 items related to biological processes, 13 items related to cell composition, 21 items related to molecular function, and four KEGG pathway enrichments. L1000 kinase and GPCR perturbation analysis showed that the associated protein had an effect on the expression of multiple groups of kinase genes. HPA revealed that the enrichment of three common key targets was tissue-specific. The docking results showed that the 6 groups were structurally stable. The oral and topical use of Huangqi Guizhi Wuwu decoction can prevent and control peripheral neurotoxicity. The prevention and control effects may be related to its participation in the regulation of neurotransmitter transport, sympathetic activity, and transport. The histological parts of the mechanism are mainly distributed in the adrenal gland, placenta, brain, intestine, and lung, the blood is not specific. According to the prediction results of molecular docking, 6-Gingerol and nuciferin can closely bind to three common key targets.
人alpha2,3-溶解酶的倍数识别和比较模型揭示了它们与弯曲杆菌的序列和结构相似性。
影响因子：
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作者：
Sujatha, M S;Balaji, Petety V
通讯作者：
Balaji, Petety V