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题名: Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters
作者: Wei, Shao-peng1;  Ji, Zhi-qin1;  Zhang, Hui-xiao1;  Zhang, Ji-wen1;  Wang, Yong-hua1, 2, 3;  Wu, Wen-jun1
关键词: Sesquiterpene polyol esters ;  Isolation ;  Insecticide ;  3D-QSAR
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2011-04-01
DOI: 10.1007/s00894-010-0765-x
卷: 17, 期:4, 页:681-693
收录类别: SCI
文章类型: Article
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
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.
关键词[WOS]: BETA-AGAROFURAN SESQUITERPENES ;  MULTIDRUG-RESISTANCE PHENOTYPE ;  LEISHMANIA-TROPICA LINE ;  CELASTRUS-ANGULATUS ;  P-GLYCOPROTEIN ;  QUANTITATIVE STRUCTURE ;  NATURAL-PRODUCTS ;  MODULATORS ;  TRANSPORTER ;  INHIBITORS
语种: 英语
WOS记录号: WOS:000289531300006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142288
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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