世界科学技术-中医药现代化2025，Vol.27Issue(6)：1766-1779,14.DOI:10.11842/wst.20240909005
基于数据挖掘、网络药理学及分子动力学模拟探究中药治疗阿尔茨海默病的用药规律及作用机制
Exploration of the Dosage Pattern and Mechanism of Chinese Medicines for the Treatment of Alzheimer's Disease Based on Data Mining,Network Pharmacology and Molecular Simulation
摘要
Abstract
Objective Based on the Ancient and Modern Medical Case Cloud Platform V2.3.7,analyze the medication pattern and mechanism of action of Chinese medicines commonly used in famous medical cases for the treatment of Alzheimer's disease(AD).Methods The core Chinese medicines for AD were screened according to the inclusion and exclusion criteria by searching the famous Chinese medicine cases in the platform,then established the disease-core Chinese medicines-active ingredients-common targets network.The protein-protein interaction network(PPI)was established through the common targets.Gene oncology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were performed by David platform.Molecular docking and dynamics simulations were employed to evaluate the binding affinity and stability between key targets and active ingredients.Results Data mining was performed on all the famous medical cases from the time of database construction to October 2023,and the results were summarized as follows.The high-frequency regulating Qi medications and tonifying Qi medications were Citri Reticulatae Pericarpium and Aurantii Fructus Immaturus;Panax ginseng,Ziziphi Jujubae Fructus,Codonopsis pilosula,Astragali Radix,Atractylodis Macrocephalae Rhizoma,Dioscoreae Rhizoma,and Glycyrrhizae Radix et Rhizoma.The core herbs contained 778 active ingredients and 377 targets;1986 disease targets;79 common targets were obtained after intersection with AD targets,and 7 core targets were identified through PPI network topology analysis,including TNF,AKT1,TP53,PPARG,etc.GO and KEGG pathway enrichment analyses confirmed that the targets of the active ingredients of the core herbs involved 138 pathways,and the core herbs could regulate chemical carcinogenesis-receptor activation、serotonergic synapse、chemical carcinogenesis-reactive oxygen species pathways to treat AD.Molecular docking and molecular dynamics simulation results showed good binding ability and stability between the key targets and the core components.Conclusion Through data mining to analyze the core herbs for the treatment of AD,the present investigation showing the pharmacological mechanism of 12-O-Nicotinoylisolineolone and Odoratin in the treatment of Alzheimer's disease at the molecular level,lay a certain theoretical foundation of 12-O-Nicotinoylisolineolone and Odoratin in the future.关键词
阿尔茨海默病/名家医案/数据挖掘/网络药理学/分子对接/动力学模拟Key words
Alzheimer's disease/Famous medical cases/Data mining/Network pharmacology/Molecular docking/Dynamics simulation分类
医药卫生引用本文复制引用
赵书洋,赵健和,刘志红,吴君,刘艾林,方坚松..基于数据挖掘、网络药理学及分子动力学模拟探究中药治疗阿尔茨海默病的用药规律及作用机制[J].世界科学技术-中医药现代化,2025,27(6):1766-1779,14.基金项目
国家自然科学基金项目(82074278):基于网络距离法探讨"肾-髓-脑"理论调控内质网应激防治AD及补肾益智方干预的机制,负责人:方坚松 （82074278）
国家中医药综合改革示范区中医药科技共建项目(GZY-KJS-SD-2023-052):基于"肠道菌群-SCFAs-GPCRs-NF-κB"通路研究五苓散治疗慢性肾病的作用机制,负责人:吴君 （GZY-KJS-SD-2023-052）
烟台市校地融合发展项目(2023XDRHXMXK08):加强中药药理学学科建设,服务烟台中医药产业,负责人:吴君. （2023XDRHXMXK08）
