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学科主题: 物理化学
题名: Structure Requirements for 4-Aryl-4H-Chromenes as Apoptosis Inducers Using 3D QSAR Methods and Docking Studies
作者: Liu, Zhen1;  Li, Yan1;  Ren, Hong2, 3;  Zhang, Shuwei1;  Wang, Yonghua4;  Li, Guohui3;  Yang, Ling5
通讯作者: LiYan
关键词: Chromenes ;  Apoptosis inducer ;  CoMFA ;  CoMSIA ;  Caspase-3 ;  Tubulin
刊名: ASIAN JOURNAL OF CHEMISTRY
发表日期: 2012-06-01
卷: 24, 期:6, 页:2450-2460
收录类别: SCI
文章类型: Article
部门归属: 1106;18
项目归属: 1106;1806
产权排名: 3,3
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Presently, a computational study based on the combinational use of 3D-quantitative structure-activity relationship analyses (QSAR) methods including both the comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) approaches and molecule docking was conducted on a series of 124 types of 4-aryl-4H-chromenes of 24 diverse structural scaffolds as promising novel apoptosis inducers, with purpose to explore the requisite structural features influencing their activity of caspase-3 activation in human breast tumor cells. The obtained 3D-QSAR models exhibited proper reliability and predictivity, where the optimal comparative molecular field analysis and comparative molecular similarity analysis ones gave leave-one-out cross-validation coefficient Q(2) of 0.508 and 0.477, conventional cross-validation coefficient R-ncv(2), of 0.888 and 0.816 for the training set and predictive correlation coefficients R-prc(2) of 0.604 and 0.150 for the independent test set, respectively. Analyses of the derived contour maps reveal that steric substituents at positions 4, 9-13, 15 and 16 favour the apoptosis inducing activity and electron-withdrawing groups at 6 and 10 positions or electron-donating groups at position-7 enhance the activity. Further docking study validates that 4-aryl-4H-chromenes bind at the colchicine site of tubulin and several hydrogen bonds serve to stabilize the ligand-tubulin complex. These models and the derived information, would be of value for further exploration of the apoptosis inducing mechanism and the screening of novel potent chromene-based apoptosis inducers.
关键词[WOS]: THROUGHPUT SCREENING ASSAY ;  MOLECULAR DOCKING ;  DRUG DISCOVERY ;  3D-QSAR ;  SERIES ;  MICROTUBULES ;  INHIBITORS ;  INDUCTION ;  STEROIDS ;  DISEASE
语种: 英语
WOS记录号: WOS:000305033900018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117980
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.Dalian Univ Technol, Sch Chem Engn, Dalian 116012, Liaoning, Peoples R China
2.Shandong Univ, Sch Med, Qi Lu Hosp, Dept Ophthalmol, Jinan 250012, Shandong, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
4.NW A&F Univ, Ctr Bioinformat, Yangling 712100, Shanxi, Peoples R China
5.Chinese Acad Sci, Grad Sch, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Liu, Zhen,Li, Yan,Ren, Hong,et al. Structure Requirements for 4-Aryl-4H-Chromenes as Apoptosis Inducers Using 3D QSAR Methods and Docking Studies[J]. ASIAN JOURNAL OF CHEMISTRY,2012,24(6):2450-2460.
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