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Article(id=1291404889012302504, tenantId=1146029695717560320, journalId=1246415772164075586, issueId=1291404807152067353, articleNumber=null, orderNo=null, doi=10.13699/j.cnki.1001-6821.2025.08.021, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1729526400000, receivedDateStr=2024-10-22, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1785824518682, onlineDateStr=2026-08-04, pubDate=1745769600000, pubDateStr=2025-04-28, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1785824518682, onlineIssueDateStr=2026-08-04, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1785824518682, creator=13701087609, updateTime=1785824518682, updator=13701087609, issue=Issue{id=1291404807152067353, tenantId=1146029695717560320, journalId=1246415772164075586, year='2025', volume='41', issue='8', pageStart='1051', pageEnd='1200', issueExtLink='null', onlineDate='null', pubDate='1745769600000', pubDateStr='2025-04-28', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1785824499166, creator='13701087609', updateTime=1785824499166, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext=null, issueFiles=null, downloadFileDto=null}, startPage=1170, endPage=1174, ext={EN=ArticleExt(id=1291404890710995625, articleId=1291404889012302504, tenantId=1146029695717560320, journalId=1246415772164075586, language=EN, title=Investigate the iron death related targets and the prediction of targeted Chinese medicine active ingredients in chronic thromboembolic pulmonary hypertension based on bioinformatics, columnId=1246531412438966969, journalTitle=Chinese Journal of Clinical Pharmacology, columnName=Reader’s Field, runingTitle=null, highlight=null, articleAbstract=
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 GSE130391 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.

, authors=Yao-wu CHEN1, Zhi-xiang CHEN1, Mao-wen WANG1, Meng-li JI1, Wen ZHANG2a, Jian-min FAN2b, authorsList=Yao-wu CHEN, Zhi-xiang CHEN, Mao-wen WANG, Meng-li JI, Wen ZHANG, Jian-min FAN, authorCompany=null, correspAuthors=Jian-min FAN, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1291404891105260202, articleId=1291404889012302504, tenantId=1146029695717560320, journalId=1246415772164075586, language=CN, title=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, columnId=1246531414020219657, journalTitle=中国临床药理学杂志, columnName=读者园地, runingTitle=null, highlight=null, articleAbstract=
目的

基于生物信息学分析慢性血栓栓塞性肺动脉高压（CTEPH）中铁死亡基因及相关发病机制，并筛选通过铁死亡相关途径治疗CTEPH的潜在中药活性成分。

方法

通过R语言分析数据集GSE130391中差异表达基因，从FerrDB数据库获取铁死亡相关基因，取二者交集，对交集基因进行京都基因与基因组百科全书（KEGG）、基因本体（GO）富集分析；对交集基因进行随机森林算法分析，得到关键基因，对GSE130391用cibesort算法进行免疫浸润分析；用cMAP数据库筛选潜在中药活性成分，通过分子对接及分子动力学模拟对中药活性成分及关键靶点进行结合稳定性及亲和力分析。

结果

共得到878个DEGs，从FerrDB数据库获得264个铁死亡相关基因，获得14个交集基因。GO富集分析有630个条目，KEGG富集到的通路共13条。随机森林算法分析得到3个关键基因。免疫浸润分析发现，CTEPH组树突状细胞、肥大细胞受抑制；免疫浸润相关性发现，肥大细胞和M1型巨噬细胞、M1型巨噬细胞和T细胞相关性较强，关键基因花生四烯酸12-脂加氧酶12R型（ALOX12B）与M2型巨噬细胞正相关，细胞因子信号转导抑制因子1（SOCS1）与M2型巨噬细胞负相关。在cMAP数据库筛选得到的中药活性成分是芒柄花黄素、鱼藤素；分子对接及分子动力学模拟分析发现鱼藤素与ALOX12B二者结合稳定、结合能与亲和力较强。

结论

通过生物信息学方法发现了CTEPH中与铁死亡相关的治疗靶点及筛选到能够靶向干预的中药活性成分。

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陈耀武（1998-）男，硕士研究生，主要从事中医药防治心血管疾病的相关研究

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范建民，副主任医师，硕士生导师 MP: 13723865100 E-mail:
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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
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陈耀武 1 , 陈志翔 1 , 汪茂雯 1 , 吉梦莉 1 , 张稳 2a , 范建民 2b
中国临床药理学杂志 | 读者园地 2025,41(8): 1170-1174
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中国临床药理学杂志 |读者园地 2025 , 41 (8) : 1170 -1174
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
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陈耀武1, 陈志翔1, 汪茂雯1, 吉梦莉1, 张稳2a, 范建民2b
作者信息
  • 1.湖南中医药大学 研究生院，湖南 长沙 410208
  • 2a.湖南中医药大学 第一附属医院，老年病科，湖南 长沙 410007
  • 2b.湖南中医药大学 第一附属医院，心血管内科，湖南 长沙 410007
通讯作者:
范建民，副主任医师，硕士生导师 MP: 13723865100 E-mail:
作者简介:

陈耀武（1998-）男，硕士研究生，主要从事中医药防治心血管疾病的相关研究

Investigate the iron death related targets and the prediction of targeted Chinese medicine active ingredients in chronic thromboembolic pulmonary hypertension based on bioinformatics
Yao-wu CHEN1, Zhi-xiang CHEN1, Mao-wen WANG1, Meng-li JI1, Wen ZHANG2a, Jian-min FAN2b
Affiliations
  • 1.Graduate School, Hunan University of Traditional Chinese Medicine, Changsha 410208, Hunan Province, China
  • 2a.Department of Geriatrics, The First Affiliated Hospital of Hunan University of Traditional Chinese Medicine, Changsha 410007, Hunan Province, China
  • 2b.Department of Cardiovascular Medicine, The First Affiliated Hospital of Hunan University of Traditional Chinese Medicine, Changsha 410007, Hunan Province, China
出版时间: 2025-04-28 doi: 10.13699/j.cnki.1001-6821.2025.08.021
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摘要
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目的

基于生物信息学分析慢性血栓栓塞性肺动脉高压（CTEPH）中铁死亡基因及相关发病机制，并筛选通过铁死亡相关途径治疗CTEPH的潜在中药活性成分。

方法

通过R语言分析数据集GSE130391中差异表达基因，从FerrDB数据库获取铁死亡相关基因，取二者交集，对交集基因进行京都基因与基因组百科全书（KEGG）、基因本体（GO）富集分析；对交集基因进行随机森林算法分析，得到关键基因，对GSE130391用cibesort算法进行免疫浸润分析；用cMAP数据库筛选潜在中药活性成分，通过分子对接及分子动力学模拟对中药活性成分及关键靶点进行结合稳定性及亲和力分析。

结果

共得到878个DEGs，从FerrDB数据库获得264个铁死亡相关基因，获得14个交集基因。GO富集分析有630个条目，KEGG富集到的通路共13条。随机森林算法分析得到3个关键基因。免疫浸润分析发现，CTEPH组树突状细胞、肥大细胞受抑制；免疫浸润相关性发现，肥大细胞和M1型巨噬细胞、M1型巨噬细胞和T细胞相关性较强，关键基因花生四烯酸12-脂加氧酶12R型（ALOX12B）与M2型巨噬细胞正相关，细胞因子信号转导抑制因子1（SOCS1）与M2型巨噬细胞负相关。在cMAP数据库筛选得到的中药活性成分是芒柄花黄素、鱼藤素；分子对接及分子动力学模拟分析发现鱼藤素与ALOX12B二者结合稳定、结合能与亲和力较强。

结论

通过生物信息学方法发现了CTEPH中与铁死亡相关的治疗靶点及筛选到能够靶向干预的中药活性成分。

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
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 GSE130391 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.

chronic thromboembolic pulmonaryhypertension  /  irondeath  /  bioinformatics  /  molecular dynamics simulation
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. 中国临床药理学杂志, 2025 , 41 (8) : 1170 -1174 . DOI: 10.13699/j.cnki.1001-6821.2025.08.021
Yao-wu CHEN, Zhi-xiang CHEN, Mao-wen WANG, Meng-li JI, Wen ZHANG, Jian-min FAN. Investigate the iron death related targets and the prediction of targeted Chinese medicine active ingredients in chronic thromboembolic pulmonary hypertension based on bioinformatics[J]. Chinese Journal of Clinical Pharmacology, 2025 , 41 (8) : 1170 -1174 . DOI: 10.13699/j.cnki.1001-6821.2025.08.021
基金
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  • 湖南省自然科学基金资助项目(2024JJ9425)
  • 湖南省中医药管理局重点基金资助项目(A2024030)
  • 湖南省教育厅重点基金资助项目(23A0282)
  • 湖南省卫生健康委员会重点基金资助项目(C202303019464)
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文章信息
doi: 10.13699/j.cnki.1001-6821.2025.08.021
  • 接收时间：2024-10-22
  • 首发时间：2026-08-04
  • 出版时间：2025-04-28
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  • 收稿日期：2024-10-22
基金
湖南省自然科学基金资助项目(2024JJ9425)
湖南省中医药管理局重点基金资助项目(A2024030)
湖南省教育厅重点基金资助项目(23A0282)
湖南省卫生健康委员会重点基金资助项目(C202303019464)
作者信息
    1.湖南中医药大学 研究生院，湖南 长沙 410208
    2a.湖南中医药大学 第一附属医院，老年病科，湖南 长沙 410007
    2b.湖南中医药大学 第一附属医院，心血管内科，湖南 长沙 410007

通讯作者:

范建民，副主任医师，硕士生导师 MP: 13723865100 E-mail:
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https://castjournals.cast.org.cn/joweb/zglcylxzz/CN/10.13699/j.cnki.1001-6821.2025.08.021
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2种不同金属材料的力学参数
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Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
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鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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