Citation: Li-Lan ZHU, Zheng-Long QIN, Chang-Jun FENG. CoMFA Model and Molecular Design of Anti-excitatory Activity for Benzodiazepinooxazole Derivatives against Mice[J]. Chinese Journal of Structural Chemistry, ;2021, 40(8): 1075-1081. doi: 10.14102/j.cnki.0254–5861.2011–3164 shu

CoMFA Model and Molecular Design of Anti-excitatory Activity for Benzodiazepinooxazole Derivatives against Mice

a.
Department of Physical Education, Guangdong Industry Polytechnic, Guangzhou 510300, China
b.
College of Chemistry and Materials Science, Jiangsu Normal University, Xuzhou 21116, China
c.
School of Chemistry & Chemical Engineering, Xuzhou University of Technology, Xuzhou 221018, China

Corresponding author: Chang-Jun FENG, fengcj@xzit.edu.cn
Received Date: 1 March 2021
Accepted Date: 25 April 2021

Fund Project: the National Natural Science Foundation of China 21075138special fund of State Key Laboratory of Structure Chemistry 2016028Natural Science Foundation of Guangdong Industry Polytechnic KJ2019-032

Figures(4)

A 3D-QSAR study was conducted to analyze the anti-excitatory activity (pE) 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_cv²), the non-cross validation coefficient (R²), 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.
- benzodiazepinooxazole derivative,
- mice,
- anti-excitatory activity,
- 3D-QSAR,
- comparative molecular field analysis
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1.
沈阳化工大学材料科学与工程学院沈阳 110142