Comparative molecular field analysis of non-peptidic inhibitors of thrombin
文献类型：期刊论文
| 作者 | Han, XF; Liu, Y; Gao, Y; Lai, LH |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2003-07-01 |
| 卷号 | 61期号:7页码:1136-1139 |
| 关键词 | Comparative Molecular Field Analysis (Comfa) Thrombin Non-peptidic Inhibitor 3d-qsar |
| ISSN号 | 0567-7351 |
| 英文摘要 | Thrombin is a trypsin-like serine proteinase that plays a crucial role in the processes of thrombosis and haemostasis. The three-dimensional quantitative structure activity relationship for a series of reported arylsulfonate based non-peptidic thrombin inhibitor. by comparative molecular field analysis have been studied. One representative compound of the series was docked onto thrombin (PDB code: 1UVT) by using Autodock program to determine the most likely binding conformation to thrombin. The strategy of all-orientation search (AOS) and all-placement search (APS) were used in the CoMFA study to give a final model with q(2) = 0.681, r(2) = 0.956 S = 0.158, and F-4,F-16 85.985. The analysis of the CoMFA coefficients map gives insights to the design of better thrombin inhibitors. |
| 语种 | 英语 |
| WOS记录号 | WOS:000184988400030 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/80967]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Lai, LH |
| 作者单位 | 1.Peking Univ, Coll Chem & Mol Engn, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Theoret Biol, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, XF,Liu, Y,Gao, Y,et al. Comparative molecular field analysis of non-peptidic inhibitors of thrombin[J]. ACTA CHIMICA SINICA,2003,61(7):1136-1139. |
| APA | Han, XF,Liu, Y,Gao, Y,&Lai, LH.(2003).Comparative molecular field analysis of non-peptidic inhibitors of thrombin.ACTA CHIMICA SINICA,61(7),1136-1139. |
| MLA | Han, XF,et al."Comparative molecular field analysis of non-peptidic inhibitors of thrombin".ACTA CHIMICA SINICA 61.7(2003):1136-1139. |
入库方式： OAI收割
来源：化学研究所
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