A series of ruthenium azopyridine complexes have recently been investigated due to their potential cytotoxic activities against renal cancer (A498), lung cancer (H226), ovarian cancer (IGROV), breast cancer (MCF-7) an...A series of ruthenium azopyridine complexes have recently been investigated due to their potential cytotoxic activities against renal cancer (A498), lung cancer (H226), ovarian cancer (IGROV), breast cancer (MCF-7) and colon cancer (WIDR). Thus, in order to predict the cytotoxic potentials of these compounds, quantitative structure-activity relationship studies were carried out using the methods of quantum chemistry. Five Quantitative Structure Activity Relationship (QSAR) models were obtained from the determined quantum descriptors and the different activities. The models present the following statistical indicators: regression correlation coefficient R2 = 0.986 - 0.905, standard deviation S = 0.516 - 0.153, Fischer test F = 106.718 - 14.220, correlation coefficient of cross-validation = 0.985- 0.895 and = 0.010 - 0.001. The statistical characteristics of the established QSAR models satisfy the acceptance and external validation criteria, thereby accrediting their good performance. The models developed show that the variation of the free enthalpy of reaction , the dipole moment μ and the charge of the ligand in the complex Ql, are the explanatory and predictive quantum descriptors correlated with the values of the anti-cancer activity of the studied complexes. Moreover, the charge of the ligand is the priority descriptor for the prediction of the cytotoxicity of the compounds studied. Furthermore, QSAR models developed are statistically significant and predictive, and could be used for the design and synthesis of new anti-cancer molecules.展开更多
利用量子力学中的密度泛函理论(DFT),对EU-1分子筛中与T1、T2、T3、T6、T7、T8位相邻的骨架铝原子的落位稳定性及酸强度进行理论计算.通过计算得知,双Al原子在EU-1分子筛骨架中优先落位于Al7(Si6-Si7)Al8、Al1(Si2-Si2)Al1、Al2(Si1-Si2...利用量子力学中的密度泛函理论(DFT),对EU-1分子筛中与T1、T2、T3、T6、T7、T8位相邻的骨架铝原子的落位稳定性及酸强度进行理论计算.通过计算得知,双Al原子在EU-1分子筛骨架中优先落位于Al7(Si6-Si7)Al8、Al1(Si2-Si2)Al1、Al2(Si1-Si2)Al2、Al1(Si2-Si2)Al3、Al1(Si2)Al3;根据(Al/Si,H)取代能确定了质子的落位,质子氢较易落位于(O12-H)Al1-(O12-H)Al1、(O12-H)Al1-Al1(O13-H)、(O12-H)Al1-Al1(O12-H)、(O14-H)Al2-(O14-H)Al2、Al2(O12-H)-(O14-H)Al2、Al1(O12-H)-(O15-H)Al3、(O26-H)Al7-Al8(O28-H);且根据质子亲和势分析知,EU-1分子筛骨架中质子氢落位于NNN位的Brnsted酸强度小于NNNN位.借助1H MAS NMR分析合成的不同硅铝比的样品,可知硅铝比低的EU-1分子筛Brnsted酸吸收峰的面积增加;由NH3-TPD可知硅铝比低的EU-1分子筛的强酸脱附峰温度降低,酸强度减小.硅铝比低的EU-1分子筛的强酸表现出酸量高、酸强度低的性质.展开更多
文摘A series of ruthenium azopyridine complexes have recently been investigated due to their potential cytotoxic activities against renal cancer (A498), lung cancer (H226), ovarian cancer (IGROV), breast cancer (MCF-7) and colon cancer (WIDR). Thus, in order to predict the cytotoxic potentials of these compounds, quantitative structure-activity relationship studies were carried out using the methods of quantum chemistry. Five Quantitative Structure Activity Relationship (QSAR) models were obtained from the determined quantum descriptors and the different activities. The models present the following statistical indicators: regression correlation coefficient R2 = 0.986 - 0.905, standard deviation S = 0.516 - 0.153, Fischer test F = 106.718 - 14.220, correlation coefficient of cross-validation = 0.985- 0.895 and = 0.010 - 0.001. The statistical characteristics of the established QSAR models satisfy the acceptance and external validation criteria, thereby accrediting their good performance. The models developed show that the variation of the free enthalpy of reaction , the dipole moment μ and the charge of the ligand in the complex Ql, are the explanatory and predictive quantum descriptors correlated with the values of the anti-cancer activity of the studied complexes. Moreover, the charge of the ligand is the priority descriptor for the prediction of the cytotoxicity of the compounds studied. Furthermore, QSAR models developed are statistically significant and predictive, and could be used for the design and synthesis of new anti-cancer molecules.
文摘利用量子力学中的密度泛函理论(DFT),对EU-1分子筛中与T1、T2、T3、T6、T7、T8位相邻的骨架铝原子的落位稳定性及酸强度进行理论计算.通过计算得知,双Al原子在EU-1分子筛骨架中优先落位于Al7(Si6-Si7)Al8、Al1(Si2-Si2)Al1、Al2(Si1-Si2)Al2、Al1(Si2-Si2)Al3、Al1(Si2)Al3;根据(Al/Si,H)取代能确定了质子的落位,质子氢较易落位于(O12-H)Al1-(O12-H)Al1、(O12-H)Al1-Al1(O13-H)、(O12-H)Al1-Al1(O12-H)、(O14-H)Al2-(O14-H)Al2、Al2(O12-H)-(O14-H)Al2、Al1(O12-H)-(O15-H)Al3、(O26-H)Al7-Al8(O28-H);且根据质子亲和势分析知,EU-1分子筛骨架中质子氢落位于NNN位的Brnsted酸强度小于NNNN位.借助1H MAS NMR分析合成的不同硅铝比的样品,可知硅铝比低的EU-1分子筛Brnsted酸吸收峰的面积增加;由NH3-TPD可知硅铝比低的EU-1分子筛的强酸脱附峰温度降低,酸强度减小.硅铝比低的EU-1分子筛的强酸表现出酸量高、酸强度低的性质.
