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作 者:焦敏 康莹莹 龚福恺 于鲁海[1,2] 吴建华 JIAO Min;KANG Yingying;GONG Fukai;YU LUhai;WU Jianhua(Department of Pharmacy,People's Hospital of Xinjiang Uygur Autonomous Region,Urumqi 830001,China;Institute of Clinical Pharmacy of Xinjiang Uygur Autonomous Region,Urumqi 830001,China)
机构地区:[1]新疆维吾尔自治区人民医院药学部,新疆乌鲁木齐830001 [2]新疆维吾尔自治临床药学研究所,新疆乌鲁木齐830001
出 处:《药物生物技术》2024年第5期471-478,共8页Pharmaceutical Biotechnology
基 金:新疆维吾尔自治区自然科学基金资助项目(No.2022D01C136)。
摘 要:以网络药理学为主要研究手段,并结合分子对接技术,分析天山雪莲治疗肌少症的分子机制。利用传统中药数据库(TCMID)及中药系统药理学数据库(TCMSP)来筛选天山雪莲的相关靶点及其活性成分,采用UniProt数据库标准化靶点,并利用Cyto scape可视化软件构建活性成分-靶点网络,在数据库Gene cards中检索和肌少症有关的基因,使用STRING数据库建立蛋白质相互作用网络,同时进行基因本体论(GO)功能富集分析及京都基因与基因组百科全书(KEGG)通路富集分析,最后通过分子对接技术对接天山活性成分与靶位置。通过类药性(DL)和口服生物利用度(OB)参数筛选得出天山雪莲成分12个;检索疾病数据库得到肌少症疾病相关靶点435个,47个天山雪莲-肌少症共同靶点;生物学过程主要与调节AKT1、TNF-α、IL-6、TP53和VEGFA等蛋白有关,主要作用于MAPK信号通路、PI3K-AKT信号通路和IL-17信号通路等通路;分子对接表明木犀草素、槲皮素、黄芩素-7-甲醚等关键活性化合物与AKT1、IL6、TNF、TP53和VEGFA等关键靶点有较好的结合能力。研究初步揭示了天山雪莲多层次、多环节治疗肌少症的物质基础及作用机制,为治疗肌少症提供科学依据。To elucidate the molecular mechanisms underlying the therapeutic effects of Saussurea tianshanae in treating sarcopenia through network pharmacology and molecular docking techniques,the authors utilized the Traditional Chinese Medicine Database(TCMID)and the Traditional Chinese Medicine System Pharmacology Database(TCMSP)to identify relevant targets and active components of Saussurea tianshanae.The UniProt database was employed to standardize the targets,and Cytoscape software was utilized to construct the active ingredient-target interaction network.Genes associated with sarcopenia were retrieved from the Gene Cards database,and a protein-protein interaction network was established using the STRING database.Additionally,Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed.Lastly,molecular docking was employed to assess the binding affinity of active components to target proteins.A total of 12 bioactive components of Saussurea tianshanae were selected based on drug-likeness(DL)and oral bioavailability(OB)criteria.435 targets related to sarcopenia were identified.A total of 47 common targets were found between Saussurea tianshanae and sarcopenia.The biological processes primarily involved the regulation of proteins such as AKT1,TNF,IL6,TP53,and VEGFA,with significant interactions in the MAPK signaling pathway,PI3K-AKT signaling pathway,and IL-17 signaling pathway.Molecular docking analyses indicated that key active compounds,including luteolin,quercetin,and baicalein-7-methyl ether,exhibited strong binding affinity to pivotal targets such as AKT1,IL6,TNF,TP53,and VEGFA.This study revealed the multi-level and multi-link mechanisms by Saus-surea tianshanae exerting its therapeutic effects on sarcopenia,provided a scientific basis for future research and treatment strategies for this condition.
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