Wang Wei-Lu, Chen Yan
Faculty of Medicine, Macau University of Science and Technology, Praia Park Block R Coloane Macau, Macau 999078, China.
Genes (Basel). 2024 Mar 22;15(4):392. doi: 10.3390/genes15040392.
The aim of this study was to investigate targets through which Gualou Xiebai Banxia decoction aids in treating myocardial infarction (MI) using network pharmacology in combination with molecular docking. The principal active ingredients of Gualou Xiebai Banxia decoction were identified from the TCMSP database using the criteria of drug-likeness ≥30% and oral bioavailability ≥0.18. Interactions and pathway enrichment were investigated using protein-protein interaction (PPI) networks and Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis, respectively. Active component structures were docked with those of potential protein targets using AutoDock molecular docking relative softwares. HIF1A was of particular interest as it was identified by the PPI network, GO and KEGG pathway enrichment analyses. In conclusion, the use of network pharmacology prediction and molecular docking assessments provides further information on the active components and mechanisms of action Gualou Xiebai Banxia decoction.
本研究旨在通过网络药理学结合分子对接的方法，探究瓜蒌薤白半夏汤辅助治疗心肌梗死（MI）的靶点。使用类药性≥30%和口服生物利用度≥0.18的标准，从中药系统药理学数据库（TCMSP）中鉴定瓜蒌薤白半夏汤的主要活性成分。分别使用蛋白质-蛋白质相互作用（PPI）网络、基因本体（GO）和京都基因与基因组百科全书（KEGG）富集分析来研究相互作用和通路富集。使用AutoDock分子对接相关软件将活性成分结构与潜在蛋白质靶点的结构进行对接。缺氧诱导因子1α（HIF1A）因其在PPI网络、GO和KEGG通路富集分析中被鉴定出来而备受关注。总之，网络药理学预测和分子对接评估的应用为瓜蒌薤白半夏汤的活性成分和作用机制提供了更多信息。
