Analyzing the molecular mechanism of xuefuzhuyu decoction in the treatment of pulmonary hypertension with network pharmacology and bioinformatics and verifying molecular docking

doi:10.1016/j.compbiomed.2023.107863

科研成果详情

题名	Analyzing the molecular mechanism of xuefuzhuyu decoction in the treatment of pulmonary hypertension with network pharmacology and bioinformatics and verifying molecular docking
作者	Yu, Xiaoming 1; Qin, Wenxiang 2; Cai, Haijian 1; Ren, Chufan 2; Huang, Shengjing 3; Lin, Xiao1; Tang, Lin5; Shan, Zhuohan 2; AL-Ameer, Wail Hussein Ahmed 6; Wang, Liangxing1; Yan, Hanhan 4; Chen, Mayun1
发表日期	2024-02
发表期刊	Computers in biology and medicine 影响因子和分区
语种	英语
原始文献类型	Journal Article
关键词	Molecular docking Network pharmacology Pulmonary Hypertension Traditional Chinese medicine XueFuZhuYu
其他关键词	ALPHA ; DIAGNOSIS ; HSP90 ; CELLS
摘要	XueFuZhuYu (XFZY), a typical Chinese herbal formula, has remarkable clinical effects for treating Pulmonary Hypertension (PH) with unclear mechanisms. Our research involved the utilization of network pharmacology to explore the traditional Chinese herbal monomers and their related targets within XFZY for PH treatment. Furthermore, molecular docking verification was performed., The XFZY's primary active compounds, along with their corresponding targets, were both obtained from the TCMSP, ChEMBL, and UniProt databases. The target proteins relevant to PH were sifted through OMIM, GeneCards and TTD databases. The common "XFZY-PH" targets were evaluated with Disease Ontology (DO), Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses with the assistance of R software. The Protein-Protein Interaction (PPI) network and compound-target-pathway network were constructed and a systematic analysis of network parameters was performed by the powerful software Cytoscape. Molecular docking was employed for assessing and verifying the interactions between the core targets and the top Chinese herbal monomer., The screening included 297 targets of active compounds in XFZY and 8400 PH-related targets. DO analysis of the above common 268 targets indicated that the treatment of the diseases by XFZY is mediated by genes related to Chronic Obstructive Pulmonary Disease (COPD), Obstructive Lung Disease (OLD), ischemia, and myocardial infarction. The findings from molecular docking indicated that the binding energies of 57 ligand-receptor pairs in PH and 20 ligand-receptor pairs in COPD-PH were lower than -7kJ•mol-1., This study indicates that XFZY is a promising option within traditional Chinese medicine compound preparation for combating PH, particularly in cases associated with COPD. Our demonstration of the specific molecular mechanism of XFZY anti-PH and its effective active ingredients provides a theoretical basis for better clinical application of the compound.
资助项目	Fundamental Research Fund Project of Wenzhou Medical University[KYYW202126];Zhejiang Provincial Natural Science Foundation of China[LQ19H010003];Health Commission of Zhejiang Province[2019RC047];
出版者	PERGAMON-ELSEVIER SCIENCE LTD
ISSN	0010-4825
EISSN	1879-0534
卷号	169
DOI	10.1016/j.compbiomed.2023.107863
页数	20
WOS类目	Biology ; Computer Science, Interdisciplinary Applications ; Engineering, Biomedical ; Mathematical & Computational Biology
WOS研究方向	Life Sciences & Biomedicine - Other Topics ; Computer Science ; Engineering ; Mathematical & Computational Biology
WOS记录号	WOS:001157547400001
收录类别	PUBMED ; SCIE ; SCOPUS ; EI
在线发表日期	2024-01
EI入藏号	20240215370457
EI主题词	Monomers
EI分类号	461.2 Biological Materials and Tissue Engineering ; 461.6 Medicine and Pharmacology ; 461.8.1 Genetic Engineering ; 801.4 Physical Chemistry ; 804 Chemical Products Generally ; 804.1 Organic Compounds ; 931.3 Atomic and Molecular Physics
URL	查看原文
PubMed ID	38199208
SCOPUSEID	2-s2.0-85181879014
通讯作者地址	[Wang, Liangxing]Department of Pulmonary and Critical Care Medicine,The First Affiliated Hospital of Wenzhou Medical University,Zhejiang,Wenzhou,325000,China ; [Yan, Hanhan]Department of Pulmonary and Critical Care Medicine,Ruian People's Hospital,The Third Affiliated Hospital of Wenzhou Medical University,Zhejiang,Wenzhou,325200,China ; [Chen, Mayun]Department of Pulmonary and Critical Care Medicine,The First Affiliated Hospital of Wenzhou Medical University,Zhejiang,Wenzhou,325000,China
Scopus学科分类	Health Informatics;Computer Science Applications
TOP期刊	TOP期刊
引用统计
文献类型	期刊论文
条目标识符	https://kms.wmu.edu.cn/handle/3ETUA0LF/205888
专题	第一临床医学院（信息与工程学院）、附属第一医院_内科学_呼吸与危重症医学科第一临床医学院（信息与工程学院）、附属第一医院附属第一医院国际教育学院阿尔伯塔学院其他_附属第三医院（瑞安市人民医院）其他_附属苍南医院（苍南县人民医院）
通讯作者	Wang, Liangxing; Yan, Hanhan; Chen, Mayun
作者单位	1.Department of Pulmonary and Critical Care Medicine,The First Affiliated Hospital of Wenzhou Medical University,Zhejiang,Wenzhou,325000,China; 2.The First School of Medicine,School of Information and Engineering,Wenzhou Medical University,Zhejiang,Wenzhou,325000,China; 3.Department of Pulmonary and Critical Care Medicine,The People's Hospital of Cangnan,The Affiliated Cangnan Hospital of Wenzhou Medical University,Zhejiang,Wenzhou,325800,China; 4.Department of Pulmonary and Critical Care Medicine,Ruian People's Hospital,The Third Affiliated Hospital of Wenzhou Medical University,Zhejiang,Wenzhou,325200,China; 5.Alberta Institute,Wenzhou Medical University,Zhejiang,Wenzhou,325000,China; 6.School of International Studies,Wenzhou Medical University,Zhejiang,Wenzhou,325000,China
第一作者单位	附属第一医院; 第一临床医学院（信息与工程学院）、附属第一医院
通讯作者单位	附属第一医院; 第一临床医学院（信息与工程学院）、附属第一医院; 附属第三医院（瑞安市人民医院）
第一作者的第一单位	附属第一医院
推荐引用方式 GB/T 7714	Yu, Xiaoming,Qin, Wenxiang,Cai, Haijian,et al. Analyzing the molecular mechanism of xuefuzhuyu decoction in the treatment of pulmonary hypertension with network pharmacology and bioinformatics and verifying molecular docking[J]. Computers in biology and medicine,2024,169.
APA	Yu, Xiaoming., Qin, Wenxiang., Cai, Haijian., Ren, Chufan., Huang, Shengjing., ... & Chen, Mayun. (2024). Analyzing the molecular mechanism of xuefuzhuyu decoction in the treatment of pulmonary hypertension with network pharmacology and bioinformatics and verifying molecular docking. Computers in biology and medicine, 169.
MLA	Yu, Xiaoming,et al."Analyzing the molecular mechanism of xuefuzhuyu decoction in the treatment of pulmonary hypertension with network pharmacology and bioinformatics and verifying molecular docking".Computers in biology and medicine 169(2024).