期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：4
页码：1391-1400
出版社：University of Mohammed Premier Oujda
摘要：In order to investigate the relationship between K0.5 activities and structures of PCP and TCP derivatives, QSAR studies are applied on a series of 37 compounds by using the multiple linear regression method (MLR), and artificial neural network (ANN) techniques considering the relevant descriptors obtained from the MLR. Density functional theory (DFT) and ab-initio molecular orbital calculations have been carried out in order to get insights into the structure, so, main informations of the general properties are provided. So, As a result of quantitative structure-activity relationship of PCP and TCP derivatives, we found that the model proposed in this study is constituted of major descriptors used to describe these molecules as dipole moment and total energy. A correlation coefficient of 0.9436 was obtained with 4-3-1 ANN model. This model is statistically significant and shows very good stability towards data variation in leave-one-out (LOO) cross-validation (Rcv =0.9149). The docking of PCP and some derivatives show that the nitrogen hydrogen bonding is essential to enhance activity at NMDA receptor. In the other hand the docking of compounds 19, 20 and 21 reveals the impact of steric effect in decreasing activity.
