| DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis | |
| Gu, C. G.; Jiang, X.; Ju, X. H.; Yang, X. L.; Yu, G. F. | |
| 刊名 | SAR AND QSAR IN ENVIRONMENTAL RESEARCH
 |
| 2007 | |
| 卷号 | 18期号:5-6页码:603-619 |
| 关键词 | dioxin AhR binding affinity DFT QSAR PLS VIP |
| ISSN号 | 1062-936X |
| DOI | 10.1080/10629360701428755 |
| 通讯作者 | Jiang, X.(Jiangxin@issas.ac.cn) |
| 英文摘要 | Density functional theory (DFT) at B3LYP/ 6-311G** level was employed to optimise the dioxin compounds, i. e., 25 polychlorinated or brominated dibenzo-p-dioxins ( PCDDs or PBDDs) and 34 polychlorinated dibenzofurans ( PCDFs) involved in this investigation. Three groups of descriptors mainly related to chemical reactivity, molecular overall charge distribution and thermochemical property were calculated. With partial least squares ( PLS) analysis and variable importance in the projection (VIP), the least significant descriptors were removed from the quantitative structure-activity relationship ( QSAR), which was focused on exploring the influential factors responsible for the variance of binding affinities of dioxins to aryl hydrocarbon receptor ( AhR). With better-improved and predictive QSAR (Q(cum)(2) 0.827), further understanding of the nature of toxicity was available. Both dispersion interaction and electrostatic interaction were considered to be important and together capable of accounting for the most part of the total binding affinities, though the former could make more contribution than the latter. Comparatively, the long-range dispersion interaction should be very small. |
| 收录类别 | SCI |
| WOS关键词 | DIBENZO-P-DIOXINS ; ARYL-HYDROCARBON HYDROXYLASE ; FRONTIER DENSITY PATTERN ; MOLECULAR-FIELD ANALYSIS ; AH RECEPTOR-BINDING ; POLYCHLORINATED DIBENZOFURANS ; AROMATIC XENOBIOTICS ; CHEMICAL-REACTIVITY ; BIPHENYLS ; QSAR |
| WOS研究方向 | Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology |
| WOS类目 | Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Environmental Sciences ; Mathematical & Computational Biology ; Toxicology |
| 语种 | 英语 |
| 出版者 | TAYLOR & FRANCIS LTD |
| WOS记录号 | WOS:000249294000008 |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2558681 |
| 专题 | 南京土壤研究所 |
| 通讯作者 | Jiang, X. |
| 作者单位 | 1.Chinese Acad Sci, Nanjing Inst Soil Sci, State Key Lab Soil & Sustainable Agr, Nanjing 210008, Peoples R China 2.Nanjing Univ Sci & Technol, Dept Chem, Nanjing 210094, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gu, C. G.,Jiang, X.,Ju, X. H.,et al. DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis[J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH,2007,18(5-6):603-619. |
| APA | Gu, C. G.,Jiang, X.,Ju, X. H.,Yang, X. L.,&Yu, G. F..(2007).DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis.SAR AND QSAR IN ENVIRONMENTAL RESEARCH,18(5-6),603-619. |
| MLA | Gu, C. G.,et al."DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 18.5-6(2007):603-619. |
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