Structure Requirements for 4-Aryl-4H-Chromenes as Apoptosis Inducers Using 3D QSAR Methods and Docking Studies
文献类型：期刊论文
| 作者 | Liu, Zhen1; Li, Yan1; Ren, Hong2,3; Zhang, Shuwei1; Wang, Yonghua4; Li, Guohui3; Yang, Ling5 |
| 刊名 | asian journal of chemistry
 |
| 出版日期 | 2012-06-01 |
| 卷号 | 24期号:6页码:2450-2460 |
| ISSN号 | 0970-7077 |
| 关键词 | Chromenes Apoptosis inducer CoMFA CoMSIA Caspase-3 Tubulin |
| 通讯作者 | liyan |
| 产权排序 | 3,3 |
| 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. |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | throughput screening assay ; molecular docking ; drug discovery ; 3d-qsar ; series ; microtubules ; inhibitors ; induction ; steroids ; disease |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000305033900018 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/117980]  |
| 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.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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Liu, Zhen.,Li, Yan.,Ren, Hong.,Zhang, Shuwei.,Wang, Yonghua.,...&Yang, Ling.(2012).Structure Requirements for 4-Aryl-4H-Chromenes as Apoptosis Inducers Using 3D QSAR Methods and Docking Studies.asian journal of chemistry,24(6),2450-2460. |
| MLA | Liu, Zhen,et al."Structure Requirements for 4-Aryl-4H-Chromenes as Apoptosis Inducers Using 3D QSAR Methods and Docking Studies".asian journal of chemistry 24.6(2012):2450-2460. |
入库方式： OAI收割
来源：大连化学物理研究所
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