[1]车祥晴,王宝娟,辛昊洋,等.基于网络药理学和分子对接研究四君子汤改善骨质疏松的潜在分子机制[J].医学信息,2024,37(07):1-7.[doi:10.3969/j.issn.1006-1959.2024.07.001]
　CHE Xiang-qing,WANG Bao-juan,XIN Hao-yang,et al.The Potential Molecular Mechanism of Sijunzi Decoction in Improving Osteoporosis Based on Network Pharmacology and Molecular Docking[J].Journal of Medical Information,2024,37(07):1-7.[doi:10.3969/j.issn.1006-1959.2024.07.001]
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基于网络药理学和分子对接研究四君子汤改善骨质疏松的潜在分子机制()
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医学信息[ISSN:1006-1959/CN:61-1278/R]

卷:
37卷
期数:
2024年07期
页码:
1-7
栏目:
中医药信息学
出版日期:
2024-04-01

文章信息/Info

Title:
The Potential Molecular Mechanism of Sijunzi Decoction in Improving Osteoporosis Based on Network Pharmacology and Molecular Docking
文章编号:
1006-1959（2024）07-0001-07
作者:
车祥晴; 王宝娟; 辛昊洋; 等
（天津中医药大学第二附属医院肾病风湿科，天津 300150）
Author(s):
CHE Xiang-qing; WANG Bao-juan; XIN Hao-yang; et al.
(Department of Nephrology and Rheumatology,the Second Affiliated Hospital of Tianjin University of Traditional Chinese Medicine,Tianjin 300150,China)
关键词:
四君子汤; 骨质疏松; 网络药理学; 分子对接
Keywords:
Sijunzi decoction; Osteoporosis; Network pharmacology; Molecular docking
分类号:
R285
DOI:
10.3969/j.issn.1006-1959.2024.07.001
文献标志码:
A
摘要:
目的 通过网络药理学结合分子对接技术研究四君子汤改善骨质疏松（OP）的潜在有效成分及分子作用机制。方法 利用中药系统药理学数据库和分析平台（TCMSP）查找四君子汤活性成分和药物潜在靶点。基于GeneCards、OMIM、DrugBank、PharmGkb、TTD数据库获取OP疾病靶点。然后将药物靶点和疾病相关基因取交集，构建“中药-活性成分-靶点”网络,并对交集靶点进行蛋白互作网络分析。使用R软件进行GO和KEGG分析。利用AutoDockVina对关键活性成分与作用靶点进行分子对接验证。结果 四君子汤中共发现115个有效成分和225个药物靶点。四君子汤发挥治疗OP作用的重要活性成分有槲皮素（Quercetin）、山奈酚（Kaempferol）、柚皮素（Naringenin）、甘草查尔酮a（Licochalcone a）、芒柄花黄素（Formononetin）、7-甲氧基-2-甲基异黄酮（7-methoxy-2-methyl isoflavone）等，重要靶点基因有雌激素受体1（ESR1）、糖皮质激素受体（NR3C1）、Jun激酶（JUN）、信号传导与转录激活因子3（STAT3）、丝裂原活化蛋白激酶3（MAPK3）。通过GO富集分析得到1827个生物过程（BP），47个细胞组成（CC）和119个分子功能（MF）条目。KEGG富集分析得到160条KEGG信号通路，其中包括AGE-RAGE、IL-17、HIF-1、TNF、MAPK、雌激素信号通路等。分子对接显示四君子汤有效成分与OP核心靶点结合较好。结论 四君子汤可能通过Quercetin、Kaempferol、Naringenin等，调节ESR1、NR3C1、JUN、STAT3、MAPK3等靶点基因表达，进而作用于AGE-RAGE、MAPK、NF-κB、IL-17、PI3K-Akt、Wnt等通路，发挥治疗OP的作用。
Abstract:
Objective To study the potential effective components and molecular mechanism of Sijunzidecoction in improving osteoporosis (OP) by network pharmacology combined with molecular docking technology.Methods The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was used to find the active components and potential drug targets of Sijunzi decoction. Based on GeneCards, OMIM, DrugBank, PharmGkb, and TTD databases, OP disease targets were obtained. Then, the drug targets and disease-related genes were intersected to construct the “Chinese medicine-active ingredient-target” network, and the protein interaction network analysis was performed on the intersection targets. GO and KEGG analysis were performed using R software. AutoDockVina was used to verify the molecular docking of key active ingredients and targets.Results A total of 115 active ingredients and 225 drug targets were found in Sijunzi decoction. Quercetin, kaempferol, naringenin, licochalcone a, formononetin and 7-Methoxy-2-methyl isoflavone were the important active components of Sijunzidecoction in the treatment of OP. Important target genes included estrogen receptor 1 (ESR1), glucocorticoid receptor (NR3C1), Jun kinase (JUN), signal transducer and activator of transcription 3 (STAT3), and mitogen-activated protein kinase 3 (MAPK3). Through GO enrichment analysis, 1827 biological processes (BP), 47 cell composition (CC) and 119 molecular function (MF) items were obtained. KEGG enrichment analysis obtained 160 KEGG signaling pathways, including AGE-RAGE, IL-17, HIF-1, TNF, MAPK, and estrogen signaling pathways.Molecular docking showed that the effective components of Sijunzi decoction combined well with the core target of OP.Conclusion Sijunzi decoction may regulate the expression of ESR1, NR3C1, JUN, STAT3, MAPK3 and other target genes through quercetin, kaempferol and naringenin, and then act on AGE-RAGE, MAPK, NF-κB, IL-17, PI3K-Akt, Wnt and other pathways to play a role in the treatment of OP.

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更新日期/Last Update: 1900-01-01