WU Chao, HUANG Zhihong, LU Shan, et al. Mechanism of Xiaoer Qingrehuaji Powder in the Treatment of Pediatric Acute Convulsion Based on Network Pharmacology and Molecular Docking[J]. 2021,21(7):769-775.
WU Chao, HUANG Zhihong, LU Shan, et al. Mechanism of Xiaoer Qingrehuaji Powder in the Treatment of Pediatric Acute Convulsion Based on Network Pharmacology and Molecular Docking[J]. 2021,21(7):769-775. DOI: 10.14009/j.issn.1672-2124.2021.07.001.
基于网络药理学和分子对接技术探讨小儿清热化积散治疗小儿急热惊风的作用机制研究
摘要
目的:探讨小儿清热化积散治疗小儿急热惊风的作用机制。方法:采用网络药理学的技术方法
构建小儿清热化积散相关生物分子网络并行生物信息学注释与分析。借助Auto Dock Vina软件对小儿清热化积散中化合物与关键靶点进行分子对接。结果:共获得小儿清热化积散潜在活性化合物122个
OBJECTIVE: To probe into the mechanism of Xiaoer Qingrehuaji powder in the treatment of acute infantile convulsion. METHODS: Network pharmacology approach was adopted to construct biomolecular network related to Xiaoer Qingrehuaji powder and conduct bioinformatics annotation and analysis. Molecular docking on compounds with key targets in Xiaoer Qingrehuaji powder was performed with the help of Auto Dock Vina software. RESULTS: A total of 122 potential active compounds
1 255 predicted targets and 1 023 targets related to pediatric acute convulsion were obtained from Xiaoer Qingrehuaji powder. Totally 304 potential targets for efficacy were derived from the "compound-target-disease"network
which had involved biological process including regulation of membrane potential
response to antibacterial drugs and regulation of chemical synaptic transmission; cellular components including ion channel complexes
transmembrane transport protein complexes and neuronal cell bodies; molecular functions including gated channel activity
ion channel activity and passive transmembrane transport protein activity; signal pathways including neuroactive ligand-receptor interaction
Alzheimer’s disease
MAPK and cAMP. Results of molecular docking showed good binding ability( all Affinity <-5 kcal/mol) between 36 compounds and their corresponding key targets. CONCLUSIONS: The mechanism of Xiaoer Qingrehuaji powder in the treatment of pediatric acute convulsion may be related to biological function including regulation of membrane potential
neurological function regulation
neuroactive ligand-receptor interaction and inflammatory response