Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters
文献类型：期刊论文
| 作者 | Wei, Shao-peng1; Ji, Zhi-qin1; Zhang, Hui-xiao1; Zhang, Ji-wen1; Wang, Yong-hua1,2,3; Wu, Wen-jun1 |
| 刊名 | journal of molecular modeling
 |
| 出版日期 | 2011-04-01 |
| 卷号 | 17期号:4页码:681-693 |
| 关键词 | Sesquiterpene polyol esters Isolation Insecticide 3D-QSAR |
| 英文摘要 | for the first time, a set of (43) natural sesquiterpene polyol esters isolated from the root bark of celastrus angulatus maxim and euonymus japonicus thunb were subjected to 3d-qsar comparative molecular field analysis (comfa) and comparative molecular similarity indices analysis (comsia) studies, with the aim of proposing novel sesquiterpene-based compounds with optimal narcotic or insecticidal activities. the established 3d-qsar models exhibit reasonable statistical quality and prediction capabilities, with internal cross-validated q (2) values of similar to 0.5 and external predicted r (2) values of > 0.9, respectively. the relative contributions of the steric/electrostatic fields of the 3d-qsar models show that the electronic effect governs the narcotic activities of the molecules, but the hybrid effect of the electrostatic and hydrophobic interactions is more influential in the insecticidal activities of the compounds. these findings may have valuable implications for the development of novel natural insecticides. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences ; technology |
| 类目[WOS] | biochemistry & molecular biology ; biophysics ; chemistry, multidisciplinary ; computer science, interdisciplinary applications |
| 研究领域[WOS] | biochemistry & molecular biology ; biophysics ; chemistry ; computer science |
| 关键词[WOS] | beta-agarofuran sesquiterpenes ; multidrug-resistance phenotype ; leishmania-tropica line ; celastrus-angulatus ; p-glycoprotein ; quantitative structure ; natural-products ; modulators ; transporter ; inhibitors |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000289531300006 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142288]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.NW A&F Univ, Inst Pesticide Sci, Yangling 712100, Shaanxi, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China 3.Dalian Univ Technol, Sch Chem Engn, Dalian 116312, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, Shao-peng,Ji, Zhi-qin,Zhang, Hui-xiao,et al. Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters[J]. journal of molecular modeling,2011,17(4):681-693. |
| APA | Wei, Shao-peng,Ji, Zhi-qin,Zhang, Hui-xiao,Zhang, Ji-wen,Wang, Yong-hua,&Wu, Wen-jun.(2011).Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters.journal of molecular modeling,17(4),681-693. |
| MLA | Wei, Shao-peng,et al."Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters".journal of molecular modeling 17.4(2011):681-693. |
入库方式： OAI收割
来源：大连化学物理研究所
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