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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
KeywordSesquiterpene Polyol Esters Isolation Insecticide 3d-qsar
Source PublicationJOURNAL OF MOLECULAR MODELING
2011-04-01
DOI10.1007/s00894-010-0765-x
Volume17Issue:4Pages:681-693
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS KeywordBETA-AGAROFURAN SESQUITERPENES ; MULTIDRUG-RESISTANCE PHENOTYPE ; LEISHMANIA-TROPICA LINE ; CELASTRUS-ANGULATUS ; P-GLYCOPROTEIN ; QUANTITATIVE STRUCTURE ; NATURAL-PRODUCTS ; MODULATORS ; TRANSPORTER ; INHIBITORS
AbstractFor 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.
Language英语
WOS IDWOS:000289531300006
Citation statistics
Cited Times:24[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142288
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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