[目的]基于计算机辅助药物设计(CADD)研究白术挥发油中的白术内酯Ⅰ、白术内酯Ⅱ、白术内酯Ⅲ、苍术酮、β-榄香烯、香橙烯和异香橙烯分子潜在作用靶点,并预测这7个分子的药效。[方法]查阅文献建立含有上述7个配体分子结构的分子库,使用...[目的]基于计算机辅助药物设计(CADD)研究白术挥发油中的白术内酯Ⅰ、白术内酯Ⅱ、白术内酯Ⅲ、苍术酮、β-榄香烯、香橙烯和异香橙烯分子潜在作用靶点,并预测这7个分子的药效。[方法]查阅文献建立含有上述7个配体分子结构的分子库,使用Discovery Studio 2016(DS)软件对分子库的分子结构进行优化,运用DS中的反向找靶(Target Fishing)功能模块对含有超过117000个药效团模型的PharmaDB药效团数据库搜索;根据反向找靶的运行结果,筛选出配体与药效团的契合值(Fit value)≥0.9且对应打分最高的靶点蛋白。从PDB数据库下载靶点蛋白,运用DS中的分子对接(Molecular Docking)技术查看筛选出的配体分子与对应靶点蛋白的非键相互作用情况。[结果]反向找靶结果中筛选出6个靶点蛋白分别为酪蛋白激酶2、MDMX蛋白、维生素D3羟化酶、细胞周期蛋白A和细胞周期蛋白依赖性蛋白激酶2的复合物、CDC样激酶3和酪蛋白激酶2α亚基。根据分子对接的结果并结合生物技术信息中心(National Center for Biotechnology Information,NCBI)数据库预测,白术挥发油的主要成分具有潜在的抗肿瘤、免疫调节和抗炎的药效作用。展开更多
TiB_(2p)/Cu composites with high reinforcement content(φ_(p)=50%,58%and 65%)for electronic packaging applications were fabricated by squeeze casting technology.The microstructures and thermo-physical properties of th...TiB_(2p)/Cu composites with high reinforcement content(φ_(p)=50%,58%and 65%)for electronic packaging applications were fabricated by squeeze casting technology.The microstructures and thermo-physical properties of the TiB_(2p)/Cu composites were investigated.The results show that TiB2 particles are homogeneous and distribute uniformly,and the TiB2-Cu interfaces are clean and free-from interfacial reaction products and amorphous layers,the densifications of the TiB_(2p)/Cu composites are higher than 98.2%. The mean linear coefficients of thermal expansion at 20-100℃for TiB_(2p)/Cu composites range from 8.3×10^(-6)to 10.8×10^(-6)/K and decrease with increasing volume fraction of TiB2.The experimental coefficients of thermal expansion agree well with the predicted values based on Turner’s model.The thermal conductivities of TiB_(2p)/Cu composites range from 167.3 to 215.4 W/(m·K),decreasing with increasing volume fraction TiB2.展开更多
文摘[目的]基于计算机辅助药物设计(CADD)研究白术挥发油中的白术内酯Ⅰ、白术内酯Ⅱ、白术内酯Ⅲ、苍术酮、β-榄香烯、香橙烯和异香橙烯分子潜在作用靶点,并预测这7个分子的药效。[方法]查阅文献建立含有上述7个配体分子结构的分子库,使用Discovery Studio 2016(DS)软件对分子库的分子结构进行优化,运用DS中的反向找靶(Target Fishing)功能模块对含有超过117000个药效团模型的PharmaDB药效团数据库搜索;根据反向找靶的运行结果,筛选出配体与药效团的契合值(Fit value)≥0.9且对应打分最高的靶点蛋白。从PDB数据库下载靶点蛋白,运用DS中的分子对接(Molecular Docking)技术查看筛选出的配体分子与对应靶点蛋白的非键相互作用情况。[结果]反向找靶结果中筛选出6个靶点蛋白分别为酪蛋白激酶2、MDMX蛋白、维生素D3羟化酶、细胞周期蛋白A和细胞周期蛋白依赖性蛋白激酶2的复合物、CDC样激酶3和酪蛋白激酶2α亚基。根据分子对接的结果并结合生物技术信息中心(National Center for Biotechnology Information,NCBI)数据库预测,白术挥发油的主要成分具有潜在的抗肿瘤、免疫调节和抗炎的药效作用。
基金Project(20080430895)supported by China Postdoctoral Science FoundationProject(2008RFQXG045)supported by the Special Fund of Technological Innovation of Harbin,China。
文摘TiB_(2p)/Cu composites with high reinforcement content(φ_(p)=50%,58%and 65%)for electronic packaging applications were fabricated by squeeze casting technology.The microstructures and thermo-physical properties of the TiB_(2p)/Cu composites were investigated.The results show that TiB2 particles are homogeneous and distribute uniformly,and the TiB2-Cu interfaces are clean and free-from interfacial reaction products and amorphous layers,the densifications of the TiB_(2p)/Cu composites are higher than 98.2%. The mean linear coefficients of thermal expansion at 20-100℃for TiB_(2p)/Cu composites range from 8.3×10^(-6)to 10.8×10^(-6)/K and decrease with increasing volume fraction of TiB2.The experimental coefficients of thermal expansion agree well with the predicted values based on Turner’s model.The thermal conductivities of TiB_(2p)/Cu composites range from 167.3 to 215.4 W/(m·K),decreasing with increasing volume fraction TiB2.
