A 3D-QSAR study was conducted to analyze the anti-excitatory activity(p E)of benzodiazepinooxazole derivatives to mice by the comparative molecular field analysis(CoMFA)method.Among the 54 active molecules,a training ...A 3D-QSAR study was conducted to analyze the anti-excitatory activity(p E)of benzodiazepinooxazole derivatives to mice by the comparative molecular field analysis(CoMFA)method.Among the 54 active molecules,a training set of 46 compounds was randomly selected to construct the CoMFA model;the remaining compounds,together with template molecule(No.54)and two newly designed molecules constitute a test set of 17 compounds to validate the model.The obtained cross-validation coefficient(R_(cv)^(2)),the non-cross validation coefficient(R^(2)),and the test value F of the CoMFA model for training set are 0.516,0.899,and 57.57,respectively.The model was used to predict the activities of all compounds in the training and testing sets,and the results indicated that the model had good correlation,strong stability and good predictability.Based on the 3D contour maps,eight novel benzodiazepinooxazole derivatives with higher anti-excitatory activity were designed.However,the effectiveness of these novel benzodiazepinooxazole derivatives is still needed to be verified by the experimental results.展开更多
基金supported by the National Natural Science Foundation of China(21075138)special fund of State Key Laboratory of Structure Chemistry(2016028)Natural Science Foundation of Guangdong Industry Polytechnic(KJ2019-032)。
文摘A 3D-QSAR study was conducted to analyze the anti-excitatory activity(p E)of benzodiazepinooxazole derivatives to mice by the comparative molecular field analysis(CoMFA)method.Among the 54 active molecules,a training set of 46 compounds was randomly selected to construct the CoMFA model;the remaining compounds,together with template molecule(No.54)and two newly designed molecules constitute a test set of 17 compounds to validate the model.The obtained cross-validation coefficient(R_(cv)^(2)),the non-cross validation coefficient(R^(2)),and the test value F of the CoMFA model for training set are 0.516,0.899,and 57.57,respectively.The model was used to predict the activities of all compounds in the training and testing sets,and the results indicated that the model had good correlation,strong stability and good predictability.Based on the 3D contour maps,eight novel benzodiazepinooxazole derivatives with higher anti-excitatory activity were designed.However,the effectiveness of these novel benzodiazepinooxazole derivatives is still needed to be verified by the experimental results.
