中国临床药理学杂志2025，Vol.41Issue(8)：1170-1174,5.DOI:10.13699/j.cnki.1001-6821.2025.08.021
基于生物信息学探讨慢性血栓栓塞性肺动脉高压铁死亡相关靶点及靶向中药活性成分预测
Investigate the iron death related targets and the prediction of targeted Chinese medicine active ingredients in chronic thromboembolic pulmonary hypertension based on bioinformatics
摘要
Abstract
Objective To analyze iron death genes and related pathogenesis in chronic thromboembolic pulmonary hypertension(CTEPH)based on bioinformatics,and to screen potential traditional Chinese medicine(TCM)active ingredients for treating CTEPH through iron death related pathways.Methods The differentially expressed genes in dataset GSE130391 were analyzed by R language,and the genes related to iron death were obtained from FerrDB database.The intersection of the two genes was selected,and the intersection genes were enriched by Kyoto encyclopedia of genes and genomes(KEGG)and gene ontology(GO).The intersection genes were analyzed by random forest algorithm,and the key genes were obtained.The immune infiltration analysis of GSE 130391 was performed by cibesort algorithm.Potential TCM active ingredients were screened by cMAP database,and the binding stability and affinity of TCM active ingredients and key targets were analyzed by molecular docking and molecular dynamics simulation.Results A total of 878 DEGs were obtained,264 iron death related genes and 14 intersection genes were obtained from FerrDB database.There were 630 items in GO enrichment analysis,and 13 pathways were enriched by KEGG.Three key genes were obtained by random forest algorithm.Immunoinfiltration analysis showed that dendritic cells and mast cells were inhibited in CTEPH group,and immunoinfiltration correlation showed that mast cells were strongly correlated with M1 macrophages,M1 macrophages were strongly correlated with T cells,and the key gene arachidonic acid 12-lipoxygenase 12R type(ALOX12B)was positively correlated with M2 macrophages.Cytokine signal transduction inhibitor 1(SOCS1)was negatively correlated with M2-type macrophages.The active ingredients of traditional Chinese medicine were ononanthine and rotensin screened in cMAP database.Molecular docking and molecular dynamics simulation analysis showed that rotensin and ALOX12B had stable binding energy and strong affinity.Conclusion The therapeutic targets related to iron death in CTEPH are found by bioinformatics method and the active components of Chinese medicine that can be targeted for intervention are screened.关键词
慢性血栓栓塞性肺动脉高压/铁死亡/生物信息学/分子动力学模拟Key words
chronic thromboembolic pulmonaryhypertension/irondeath/bioinformatics/molecular dynamics simulation分类
医药卫生引用本文复制引用
陈耀武,陈志翔,汪茂雯,吉梦莉,张稳,范建民..基于生物信息学探讨慢性血栓栓塞性肺动脉高压铁死亡相关靶点及靶向中药活性成分预测[J].中国临床药理学杂志,2025,41(8):1170-1174,5.基金项目
湖南省自然科学基金资助项目(2024JJ9425) （2024JJ9425）
湖南省中医药管理局重点基金资助项目(A2024030) （A2024030）
湖南省教育厅重点基金资助项目(23A0282) （23A0282）
湖南省卫生健康委员会重点基金资助项目(C202303019464) （C202303019464）
