Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor
文献类型：期刊论文
| 作者 | Liu Hai-Bo2; Cui Wei3; Xu Jun1; Peng Yong2; Zhou Jia-Ju4; Xiao Pei-Gen2 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2010-09-01 |
| 卷号 | 26期号:9页码:2549-2556 |
| 关键词 | Traditional Chinese medicine Drug target Thromboxane A2 receptor Blood circulation activating |
| ISSN号 | 1000-6818 |
| 其他题名 | Acta Phys.-Chim. Sin. |
| 中文摘要 | 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. |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | A(2) RECEPTOR ; SYNTHASE INHIBITOR ; RESVERATROL ; ANTAGONIST ; AGONIST ; BINDING ; PROTEIN |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000281538100036 |
| 公开日期 | 2013-11-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6398]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。