基于网络药理学、分子对接及实验探究芹菜素抗胃癌作用  

Based on Network Pharmacology,Molecular Docking and Experiments to Explore the Anti-gastric Cancer Effect of Apigenin

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作  者:毛丽旦·马合提江 王俊龙 热合巴提·努尔夏提 李紫薇 MAHETIJIANG·Maolidan;WANG Junlong;NUERXIATI·Rehebati;LI Ziwei(Xinjiang Key Laboratory of Clean Transformation and High Value Utilization of Biomass Resources,School of Chemistry and Chemical Engineering,Yili Normal University,Yining 835000,China)

机构地区:[1]伊犁师范大学化学化工学院,新疆生物质资源清洁转化与高值利用重点实验室,新疆伊宁835000

出  处:《食品工业科技》2024年第21期368-377,共10页Science and Technology of Food Industry

基  金:新疆生物质资源清洁转化与高值利用重点实验室资助项目(XJSWZ202401);自治区重点研发计划项目课题(2022B02021-1-2)。

摘  要:目的:基于网络药理学与分子对接技术结合CCK8法、细胞划痕、细胞侵袭、平板克隆形成实验探讨芹菜素治疗胃癌作用。方法:本文通过ChEMBL、UniProt、GeneCards等数据库及jvenn获得芹菜素治疗胃癌的潜在靶点,结合蛋白质相互作用(PPI)分析,基因本体(GO)富集分析、京都基因与基因组百科全书(KEGG)通路富集分析进行作用机制探讨,进一步采用Auto dock软件进行分子对接,最后通过细胞增殖与毒性实验(Cell counting kit-8,CCK8)验证芹菜素对胃癌细胞的抑制作用。结果:芹菜素治疗胃癌潜在作用靶点为52个;GO分析表明,芹菜素抗胃癌机制可能与调节信号传导、化学突触传递、蛋白水解等有关;KEGG分析发现其通过调节神经活性配体-受体相互作用、氮代谢等信号通路发挥抗癌作用;分子对接结果显示配体和受体的结合能为ACHE|-9.1|>MAOA|-8.8|>CA2|-7.4|>DPP4|-7.3|>CA1|-7.2|=GRM5|-7.2|>ADA|-6.8|>CASP3|-5.8|,表明配体和受体具有良好的结合性。体外实验表明,芹菜素对胃癌细胞系有明显的抑制作用,其可能是通过降低MAOA、DPP4、AChE的表达,升高CA2的表达对胃癌起到抑制作用。结论:芹菜素具有抗胃癌的作用,其发挥作用涉及到的主要靶点有AChE、CA1、CA2、CASP3、ADA、MAOA、DPP4、GRM5,展现了芹菜素多成分、多靶点、多途径的优点,为后续研究芹菜素抗胃癌作用提供参考。Objective:Network pharmacology,molecular docking technology,and CCK8,wound healing,cell invasion,plate colony formation assay were used to explore the effect of apigenin in the treatment of gastric cancer.Methods:The ChEMBL,UniProt,and GeneCards databases and jvenn tools were used to obtain the potential anticancer targets of apigenin.Then,the PPI network analysis,gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of genes and genomes(KEGG)pathway enrichment analysis of key targets were used to investigate the mechanism,and Auto dock software was used for further molecular docking.Lastly,the inhibitory effect of apigenin on gastric cancer cells was verified through cell counting kit-8(CCK8)experiments.Results:There were 52 potential targets of apigenin in the treatment of gastric cancer.GO analysis showed that apigenin might exert its anti-gastric cancer mechanism by regulating signal transduction,chemical synaptic transmission,and proteolysis.KEGG analysis showed that apigenin played a role by regulating the neural active ligand receptor interaction,nitrogen metabolism and other signaling pathways.The molecular docking results showed that the binding energy of ligand and receptor was:AChE|-9.1|>MAOA|-8.8|>CA2|-7.4|>DPP4|-7.3|>CA1|-7.2|=GRM5|-7.2|>ADA|-6.8|>CASP3|-5.8|,indicating that the ligand and receptor had good binding affinity.In vitro tests exhibited that apigenin possessed significant inhibitory effect on gastric cancer cell lines,which might be due to its ability to reducing the expression of MAOA,DPP4,AChE and increasing the expression of CA2.Conclusion:Apigenin has the effect of anti-gastric cancer,and the main targets involved in its effect are AChE,CA1,CA2,CASP3,ADA,MAOA,DPP4,GRM5,which shows the advantages of apigenin in multi-component,multi-target,and multi-channel,and provides a reference for the follow-up study of the anti-gastric cancer effect of apigenin.

关 键 词:网络药理学 分子对接 芹菜素 胃癌 

分 类 号:TS201.4[轻工技术与工程—食品科学]

 

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