20 Typical flavonoids were selected for study on the interaction between them and PIM-1 kinase with the comparative molecular field analysis method（CoMFA） as well as the comparative molecular similarity index analys...20 Typical flavonoids were selected for study on the interaction between them and PIM-1 kinase with the comparative molecular field analysis method（CoMFA） as well as the comparative molecular similarity index analysis method（CoMSIA） based on molecule docking.3D-QSAR models between these flavonoids and receptor PIM-1 kinase were established.The obtained optimal cross-validation correlation coefficient Q2 for CoMFA model was 0.582,and the non-cross-validation correlation coefficient R2 was 0.955;the corresponding values for CoMSIA model were 0.790 and 0.974,respectively.These two models showed fairly fine stability and predictive ability.In addition,molecule docking results revealed the key residues in the receptor cavity and their specific action ways with flavonoids.展开更多
目的计算了43个酰胺类驱避化合物与蚊虫引诱物1-辛烯-3-醇的双分子缔合作用,研究了该缔合作用对驱避活性的影响,从而为驱避机理研究提供参考。方法使用Gaussian软件对43个驱避化合物单体及其双分子缔合体的三维分子结构进行构建和优化,...目的计算了43个酰胺类驱避化合物与蚊虫引诱物1-辛烯-3-醇的双分子缔合作用,研究了该缔合作用对驱避活性的影响,从而为驱避机理研究提供参考。方法使用Gaussian软件对43个驱避化合物单体及其双分子缔合体的三维分子结构进行构建和优化,通过Ampac 8.16转化获得缔合能量,利用Codessa2.7.10计算获得各类结构描述符、建立结构描述符与驱避活性之间的定量构效关系模型。结果驱避化合物与1-辛烯-3-醇的缔合距离、角度以及缔合能量分别是2.1-2.7 A°,102-175°和10-22 k J/mol;最佳四参数模型中R2为0.895 6,其中3个参数{ESP-WPSA-2 Weighted PPSA（PPSA2＊TMSA/1 000）[QuantumChemical PC]、Maximum bond order of a H atom和Moment of inertia C}来自驱避化合物单体,分别表示驱避化合物分子的总偏正电荷表面积、氢原子的最大键级以及碳原子的转动惯量,另外1个参数[1X GAMMA polarizability（DIP）]来自双分子缔合体,表示缔合体分子的极化度。结论本研究中的43个酰胺类驱避化合物与引诱物1-辛烯-3-醇之间存在缔合作用,而且该缔合作用对驱避活性影响显著。展开更多
Twenty-seven novel pyrrolidine-2,4-dione derivatives containing N-substituted phenylhydrazine moiety were synthesized. Their structures were confirmed by IH NMR, 13C NMR and MS. The half effective concentration （ECs0...Twenty-seven novel pyrrolidine-2,4-dione derivatives containing N-substituted phenylhydrazine moiety were synthesized. Their structures were confirmed by IH NMR, 13C NMR and MS. The half effective concentration （ECs0） values of the title compounds against the phytopathogenic fungi Rhizoctonia cerealis were evaluated. Com- pounds 61 and 6q displayed good bioactivity with EC50 values of 1.626 and 2.043 μg/mL, respectively. The 3D quantitative structure activity relationship（3D-QSAR） model of CoMFA was established with reliable cross-validated correlation coefficient q2 value of 0.585 and Noncross-validated correlation coefficient r2 value of 0.971. This model provided a tool for guiding further design and synthesis of novel pyrrolidine-2,4-dione derivatives with high fungicidal activity.展开更多
基金Sponsored by the National Natural Science Foundation of China (No. 20737001,20977046)the National Basic Research Program of China (No. 2009CB42160-4)
文摘20 Typical flavonoids were selected for study on the interaction between them and PIM-1 kinase with the comparative molecular field analysis method（CoMFA） as well as the comparative molecular similarity index analysis method（CoMSIA） based on molecule docking.3D-QSAR models between these flavonoids and receptor PIM-1 kinase were established.The obtained optimal cross-validation correlation coefficient Q2 for CoMFA model was 0.582,and the non-cross-validation correlation coefficient R2 was 0.955;the corresponding values for CoMSIA model were 0.790 and 0.974,respectively.These two models showed fairly fine stability and predictive ability.In addition,molecule docking results revealed the key residues in the receptor cavity and their specific action ways with flavonoids.
文摘目的计算了43个酰胺类驱避化合物与蚊虫引诱物1-辛烯-3-醇的双分子缔合作用,研究了该缔合作用对驱避活性的影响,从而为驱避机理研究提供参考。方法使用Gaussian软件对43个驱避化合物单体及其双分子缔合体的三维分子结构进行构建和优化,通过Ampac 8.16转化获得缔合能量,利用Codessa2.7.10计算获得各类结构描述符、建立结构描述符与驱避活性之间的定量构效关系模型。结果驱避化合物与1-辛烯-3-醇的缔合距离、角度以及缔合能量分别是2.1-2.7 A°,102-175°和10-22 k J/mol;最佳四参数模型中R2为0.895 6,其中3个参数{ESP-WPSA-2 Weighted PPSA（PPSA2＊TMSA/1 000）[QuantumChemical PC]、Maximum bond order of a H atom和Moment of inertia C}来自驱避化合物单体,分别表示驱避化合物分子的总偏正电荷表面积、氢原子的最大键级以及碳原子的转动惯量,另外1个参数[1X GAMMA polarizability（DIP）]来自双分子缔合体,表示缔合体分子的极化度。结论本研究中的43个酰胺类驱避化合物与引诱物1-辛烯-3-醇之间存在缔合作用,而且该缔合作用对驱避活性影响显著。
基金the Natural Science Foundation of Jiangsu Province(BK20181128)333 Project of Jiangsu Province(BRA2016518)Jiangsu Provincial Medical Youth Talent(QNRC2016626)。
基金Supported by the National High Technology Research and Development Program of China（No.2011AA10A206）, the National Key Technologies R＆D Program of China（No.2011BAE06B04）, the Science ＆ Technology Pillar Program of Jiangsu Province, China（No.BE2012371）, the National Natural Science Foundation of China（No.31171889） and the Fundamental Research Funds for the Central Universities of China（No.KYZ201223）.
文摘Twenty-seven novel pyrrolidine-2,4-dione derivatives containing N-substituted phenylhydrazine moiety were synthesized. Their structures were confirmed by IH NMR, 13C NMR and MS. The half effective concentration （ECs0） values of the title compounds against the phytopathogenic fungi Rhizoctonia cerealis were evaluated. Com- pounds 61 and 6q displayed good bioactivity with EC50 values of 1.626 and 2.043 μg/mL, respectively. The 3D quantitative structure activity relationship（3D-QSAR） model of CoMFA was established with reliable cross-validated correlation coefficient q2 value of 0.585 and Noncross-validated correlation coefficient r2 value of 0.971. This model provided a tool for guiding further design and synthesis of novel pyrrolidine-2,4-dione derivatives with high fungicidal activity.
