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| 1 | Study on the Quantitative Structure-toxicity Relationships for the Selected Esters by Using Molecular Electronegativity Interaction Vector (MEIV)显示文摘The molecular electronegativity interaction vector (MEIV) was used to describe the molecular structure of 30 selected esters. Two excellent QSTR models were built up by using multiple linear regression (MLR) and partial least-squares regression (PLS). The correlation coefficients (R) of the two models were 0.945 and 0.941, respectively. The models were evaluated by performing the cross validation with the leave-one-out (LOO) procedure. The cross-verification correlation coefficients (RCV) of the two models were 0.921 and 0.919, respectively. The results showed that the models constructed in this work could provide estimation stability and favorable predictive ability. | 李建凤 廖立敏 王碧 | 2011 | Chinese Journal of Structural Chemistry2011，30，9： | 4 |
| 2 | 基于对接的植物激素3D-QSAR和分子动力学模拟显示文摘采用分子对接和分子动力学(MD)模拟方法研究植物雌激素类化合物与雌激素受体的相互作用机制,对接结果表明,雌激素受体活性位点的疏水和氢键作用是影响植物雌激素化合物活性的主要原因,植物雌激素类化合物主要与氨基酸残基GLU353、ARG394、HIS524和LEU525之间形成氢键.然后以对接后的分子构象进行分子结构叠合,结合比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)方法建立了3D-QSAR模型.CoMFA模型的交叉验证相关系数(Q2)和非交叉验证相关系数(R2)值分别为0.676和0.994,标准估计误差SEE和F统计量分别为0.143和342.115;CoMSIA模型的Q2=0.565,R2=0.972,SEE=0.286和F=111.480.结果表明,CoMFA和CoMSIA模型具有良好的稳定性和预测能力,可为植物雌激素的雌激素效应研究提供有力的支持.采用MD模拟研究了小分子和受体蛋白的动力学情况,为对接结果的合理性提供了验证. | 蒙延娟 易忠胜 艾芳婷 张爱茜 | 2014 | 环境化学2014，33，6： | 3 |
| 3 | Quantitative structure-activity relationship of compounds binding to estrogen receptor β based on heuristic method显示文摘Estrogen compounds may pose a serious threat to the health of humans and wildlife.The estrogen receptor (ER) exists as two subtypes,ERβ and ERβ.Compounds might have different relative affinities and binding modes for ERβ and ERβ.In this study,the heuristic method was performed on 31 compounds binding to ERβ to select 5 variances most related to the activity (LogRBA) from 1524 variances,which were then employed to develop the best model with the significant correlation and the best predictive power (r2 = 0.829,qL2OO = 0.742,rp2red = 0.772,qe2xt = 0.724,RMSEE = 0.395) using multiple linear regression (MLR).The model derived identified critical structural features related to the activity of binding to ERβ.The applicability domain (AD) of the model was assessed by Williams plot. | ZHANG YiMing YANG XuShu SUN Cheng WANG LianSheng | 2011 | Science China Chemistry2011，54，1： | 3 |
| 4 | PELP1 protein and the estrogen non-genomic signaling pathway显示文摘Estrogen exerts its biological effects through two signal pathways,the genomic and non-genomic pathway,both of which contribute to cell homeostasis.The non-genomic pathway has been suggested to be important in estrogen-induced cardio-,neuron-,and osteoprotection,and confers the ability of the cell to rapidly respond to its environment.The effects of the non-genomic pathway are the regulation of different cellular processes,such as proliferation,survival,apoptosis,and other functions in diverse cell-types.The proline-,glutamic acid-,and leucine-rich protein 1(PELP1),is now known as a modulator of the estrogen receptors,and is also a novel coregulator of the non-genomic signal pathway with various functions.Therefore,the evaluation of the molecular crosstalk between PELP1 and the non-genomic pathway may lead to the development of functionally selective estrogen receptor modulators which can participate in the multiple functions of estrogen signaling in reproductive tissues and other organs. | WANG Jing SHI Liang SONG ShuJun ZHU Qiang DING Yin NIU ZhongYing | 2013 | Chinese Science Bulletin2013，58，1： | 0 |
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