CAS OpenIR  > 研究所(批量导入)
Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor
Alternative TitleActa Phys.-Chim. Sin.
Liu Hai-Bo2; Cui Wei3; Xu Jun1; Peng Yong2; Zhou Jia-Ju4; Xiao Pei-Gen2
2010-09-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume26Issue:9Pages:2549-2556
AbstractSome natural products from traditional Chinese medicine (TCM) such as flavones and resveratrol have been reported to have thromboxane A2 receptor (TP) inhibiting activity. We investigated a possible inhibition mechanism by a homology model of TP, which was built based on the crystal structure of squid rhodopsin. After that, docking methods were used to investigate the binding modes of resveratrol and apigenin in the active pocket of TP. Furthermore, a three. dimensional pharmacophore model was generated for screening other potential natural TP inhibitors. The results indicate that resveratrol and apigenin bind to the active site of TP similar to the way that thromboxane A2 binds to Ser201, Leu198, Arg295, and Thr298. The former three key residues can form hydrogen bonds with the inhibitors. The pharmacophore model consisted of seven features and a set of volume spheres, which has been proven to be efficient in identifying compounds with high TP inhibition activity. In this way, a set of potential TP inhibitors were screened from a natural product database. Some of them were reported to have platelet aggregation inhibiting activities. This research indicates that TP could be an important target of TCM drugs with blood circulation activation effects.; Some natural products from traditional Chinese medicine (TCM) such as flavones and resveratrol have been reported to have thromboxane A2 receptor (TP) inhibiting activity. We investigated a possible inhibition mechanism by a homology model of TP, which was built based on the crystal structure of squid rhodopsin. After that, docking methods were used to investigate the binding modes of resveratrol and apigenin in the active pocket of TP. Furthermore, a three. dimensional pharmacophore model was generated for screening other potential natural TP inhibitors. The results indicate that resveratrol and apigenin bind to the active site of TP similar to the way that thromboxane A2 binds to Ser201, Leu198, Arg295, and Thr298. The former three key residues can form hydrogen bonds with the inhibitors. The pharmacophore model consisted of seven features and a set of volume spheres, which has been proven to be efficient in identifying compounds with high TP inhibition activity. In this way, a set of potential TP inhibitors were screened from a natural product database. Some of them were reported to have platelet aggregation inhibiting activities. This research indicates that TP could be an important target of TCM drugs with blood circulation activation effects.
KeywordTraditional Chinese Medicine Drug Target Thromboxane A2 Receptor Blood Circulation Activating
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.3866/PKU.WHXB20100844
URL查看原文
Indexed BySCI
Language英语
WOS KeywordA(2) RECEPTOR ; SYNTHASE INHIBITOR ; RESVERATROL ; ANTAGONIST ; AGONIST ; BINDING ; PROTEIN
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000281538100036
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6398
Collection研究所(批量导入)
Affiliation1.Sun Yat Sen Univ, Sch Pharmaceut Sci, Guangzhou 510275, Guangdong, Peoples R China
2.Chinese Acad Med Sci, Peking Union Med Coll, Inst Med Plant Dev, Beijing 100193, Peoples R China
3.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Liu Hai-Bo,Cui Wei,Xu Jun,et al. Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor[J]. ACTA PHYSICO-CHIMICA SINICA,2010,26(9):2549-2556.
APA Liu Hai-Bo,Cui Wei,Xu Jun,Peng Yong,Zhou Jia-Ju,&Xiao Pei-Gen.(2010).Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor.ACTA PHYSICO-CHIMICA SINICA,26(9),2549-2556.
MLA Liu Hai-Bo,et al."Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor".ACTA PHYSICO-CHIMICA SINICA 26.9(2010):2549-2556.
Files in This Item:
File Name/Size DocType Version Access License
中药活性成分对血栓素A2受体抑制作用的分(757KB) 限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu Hai-Bo]'s Articles
[Cui Wei]'s Articles
[Xu Jun]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu Hai-Bo]'s Articles
[Cui Wei]'s Articles
[Xu Jun]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu Hai-Bo]'s Articles
[Cui Wei]'s Articles
[Xu Jun]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.