QSAR analyses on ginkgolides and their analogues using CoMFA, CoMSIA, and HQSAR
文献类型：期刊论文
| 作者 | Zhu, WL ; Gang, C; Hu, LH; Luo, XM; Gui, CS; Cheng, L; Puah, CM; Chen, KX; Jiang, HL
|
| 刊名 | BIOORGANIC & MEDICINAL CHEMISTRY
 |
| 出版日期 | 2005-01-17 |
| 卷号 | 13期号:2页码:313-322 |
| 关键词 | QSAR CoMFA CoMSIA HQSAR ginkgolide PAF PAFR antagonist |
| ISSN号 | 0968-0896 |
| DOI | 10.1016/j.bmc.2004.10.027 |
| 文献子类 | Article |
| 英文摘要 | Ginkgolides, isolated from ginkgo balba leaves, were found to be powerful as natural antagonists of human platelet activating factor (PAF) in treatment of some diseases such as acute inflammation, tissue rejection, asthma, and ischemic injury. Ginkgolides have a cage skeleton consisting of six five-membered rings, therefore, are very tough to be synthesized. For finding new powerful substitutes of the natural ginkgolides for treating those diseases, three methods, viz. CoMFA, CoMSIA, and HQSAR, were used to investigate the relationship between 117 ginkgolide analogues with great structural diversity and their bioactivities against PAF receptor. The high q(2) released from the different QSAR methods, ranging from 0.583 to 0.684, suggests that three rational and predictive QSAR models were successfully built. These models also show clearly how steric, electrostatic, hydrophobicity, and individual atom affect molecular bioactivity as antagonists of PAF. These results could also be used to account for the unusually higher bioactivity of ginkgolide B than other ginkgolides. The possible binding mechanism between ginkgolides and human PAF receptor was also deduced based on the QSAR models. Therefore, this study should be very helpful in discovering new drugs as PAF antagonists in fighting against various diseases related to PAF and PAF receptor. (C) 2004 Elsevier Ltd. All rights reserved. |
| WOS关键词 | PLATELET-ACTIVATING-FACTOR ; ATOMIC PHYSICOCHEMICAL PARAMETERS ; DIRECTED QUANTITATIVE STRUCTURE ; BIOLOGICAL-ACTIVITY ; RECEPTOR ; DERIVATIVES |
| WOS研究方向 | Biochemistry & Molecular Biology ; Pharmacology & Pharmacy ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000226343800003 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273942]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Zhu, WL |
| 作者单位 | 1.Singapore Polytech, Technol Ctr Life Sci, Singapore 139651, Singapore 2.Natl Ctr Drug Screening, Shanghai 201203, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Inst Biol Sci, Drug Discovery & Design Ctr,State Key Lab Drug Re, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, WL,Gang, C,Hu, LH,et al. QSAR analyses on ginkgolides and their analogues using CoMFA, CoMSIA, and HQSAR[J]. BIOORGANIC & MEDICINAL CHEMISTRY,2005,13(2):313-322. |
| APA | Zhu, WL.,Gang, C.,Hu, LH.,Luo, XM.,Gui, CS.,...&Jiang, HL.(2005).QSAR analyses on ginkgolides and their analogues using CoMFA, CoMSIA, and HQSAR.BIOORGANIC & MEDICINAL CHEMISTRY,13(2),313-322. |
| MLA | Zhu, WL,et al."QSAR analyses on ginkgolides and their analogues using CoMFA, CoMSIA, and HQSAR".BIOORGANIC & MEDICINAL CHEMISTRY 13.2(2005):313-322. |
入库方式： OAI收割
来源：上海药物研究所
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