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Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters
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
2011-04-01
DOI10.1007/s00894-010-0765-x
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
关键词[WOS]BETA-AGAROFURAN SESQUITERPENES ; MULTIDRUG-RESISTANCE PHENOTYPE ; LEISHMANIA-TROPICA LINE ; CELASTRUS-ANGULATUS ; P-GLYCOPROTEIN ; QUANTITATIVE STRUCTURE ; NATURAL-PRODUCTS ; MODULATORS ; TRANSPORTER ; INHIBITORS
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.
语种英语
WOS记录号WOS:000289531300006
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142288
专题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
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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.
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