摘要
70 indolinone inhibitors of PDK1 are calculated to guide obtaining the higher biological activity of quinolone compounds’ design and synthesis.Quantitative structure-activity relationship study has been approached on the basis of structure and quantum chemical parameters by using partial least squares,exhaustion linear regression analysis and chaotic genetic artificial neural network.According to the models,how these parameters affect the activity of the inhibitors of PDK1 is discussed in detail.The results show that the activity of indolinone inhibitors of PDK1 will increase when these compounds have larger nuclear energy,ploarizability,ovality and lower volume,molecular topological index.The QSAR results can provide a theoretical reference for the pharmaceutical synthesis.
70 indolinone inhibitors of PDK1 are calculated to guide obtaining the higher biological activity of quinolone compounds＇ design and synthesis. Quantitative structure-activity relationship study has been approached on the basis of structure and quantum chemical parameters by using partial least squares, exhaustion linear regression analysis and chaotic genetic artificial neural network. According to the models, how these parameters affect the activity of the inhibitors of PDKI is discussed in detail. The results show that the activity of indolinone inhibitors of PDK1 will increase when these compounds have larger nuclear energy, ploarizability, ovality and lower volume, molecular topological index. The QSAR results can provide a theoretical reference for the pharmaceutical synthesis.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2010年第3期350-357,共8页
Chemical Research and Application
基金
河南省杰出青年科学基金(0612002600)资助
