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中国精品科技期刊2020
左蕾蕾,黄琳,孙华楠,等. 结合广泛靶向代谢组学、网络药理学和分子对接技术研究金槐米对酒精性肝损伤保护作用机制[J]. 食品工业科技,2025,46(16):384−395. doi: 10.13386/j.issn1002-0306.2024080377.
引用本文: 左蕾蕾,黄琳,孙华楠,等. 结合广泛靶向代谢组学、网络药理学和分子对接技术研究金槐米对酒精性肝损伤保护作用机制[J]. 食品工业科技,2025,46(16):384−395. doi: 10.13386/j.issn1002-0306.2024080377.
ZUO Leilei, HUANG Lin, SUN Huanan, et al. Integrating Widely Targeted Metabolomics,Network Pharmacology,and Molecular Docking to Investigate the Protective Mechanisms of from Styphnolobium japonicum cv. Jinhuai's Flower Bud against Alcohol-induced Liver Injury[J]. Science and Technology of Food Industry, 2025, 46(16): 384−395. (in Chinese with English abstract). doi: 10.13386/j.issn1002-0306.2024080377.
Citation: ZUO Leilei, HUANG Lin, SUN Huanan, et al. Integrating Widely Targeted Metabolomics,Network Pharmacology,and Molecular Docking to Investigate the Protective Mechanisms of from Styphnolobium japonicum cv. Jinhuai's Flower Bud against Alcohol-induced Liver Injury[J]. Science and Technology of Food Industry, 2025, 46(16): 384−395. (in Chinese with English abstract). doi: 10.13386/j.issn1002-0306.2024080377.

结合广泛靶向代谢组学、网络药理学和分子对接技术研究金槐米对酒精性肝损伤保护作用机制

Integrating Widely Targeted Metabolomics,Network Pharmacology,and Molecular Docking to Investigate the Protective Mechanisms of from Styphnolobium japonicum cv. Jinhuai's Flower Bud against Alcohol-induced Liver Injury

  • 摘要: 目的:利用广泛靶向代谢组学、网络药理学和分子对接技术研究药食同源植物金槐米对酒精性肝损伤的保护作用机制。方法:使用超高效液相色谱-电喷雾-串联三重四极杆/线性离子阱质谱UPLC-ESI-QTRAP-MS/MS系统和MWDB数据库进行广泛靶向代谢组鉴定金槐米中的成分,利用TCMSP、PubChem、Siwss Target Prediction、GeneCards、OMIM、DisGeNET、STRING、DAVID等数据库和Cytoscape软件进行网络药理学分析和分子对接,构建“疾病-通路-靶点-成分-药物”网络图、验证核心靶点。结果:共检测鉴定出金槐米中的12类1550种成分,其中黄酮类化合物401个。筛选出具有潜在保护酒精性肝损伤的活性成分139个、交集靶点299个。信号通路富集分析200条。分子对接证明,金槐米中的柳穿鱼黄素、6-甲基木犀草、二羟基二甲氧基黄酮素、5,2'-二羟基-7,8-二甲氧基黄酮等可能与核心靶点为GAPDH、AKT1、IL6、ALB、TNF、CASP3具有较好的结合能力。结论:金槐米可能通过多成分、多靶点、多通路协同发挥保护酒精性肝损伤的作用。

     

    Abstract: Objective: Investigating the protective mechanisms of medicinal and edible plant Styphnolobium japonicum cv. Jinhuai (SJvj) against alcohol-induced liver injury using widely targeted metabolomics, network pharmacology, and molecular docking techniques. Methods: Ultra performance liquid chromatography-electrospray-tandem triple quadrupole/linear ion trap mass spectrometry (UPLC-ESI-QTRAP-MS/MS) system and MWDB database were used to identify the components in SJvj's flower buds by widely targeted metabolomics. Then, using TCMSP, PubChem, Siwss Target Prediction, GeneCards, OMIM, DisGeNET, STRING, DAVID and other databases and Cytoscape software, network pharmacological analyses and molecular docking were carried out to construct a network diagram of disease-pathway-target-component-drug and validate the core targets. Results: A total of 1550 components across 12 categories from SJvj's flower buds were detected and identified, in which there were 401 flavonoids. 139 active ingredients which had potential protective effects against alcohol-induced liver injury and 299 intersecting targets were screened out. A total of 200 pathways were identified by Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis. Molecular docking results suggested that components such as pectolinarigenin, 6-methylluteolin, dihydroxy-dimethoxyflavonoid, and 5,2'-dihydroxy-7,8-dimethoxyflavone from SJvj's flower buds might exhibit superior binding affinity with core targets including GAPDH, AKT1, IL6, ALB, TNF, and CASP3. Conclusion: Protective effects against alcohol-induced liver injury were synergistically exerted by SJvj's flower buds through multi-component, multi-target, and multi-pathway mechanisms.

     

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