文章基本信息

标题：In silico study on anticonvulsant activity of isoxazole and thiazole derivatives active in subcutaneous pentylenetetrazole animal model
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作者：Adedirin Oluwaseye ; Adamu Uzairu ; Gideon A. Shallangwa 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2020
卷号：32
期号：1
页码：116-124
DOI：10.1016/j.jksus.2018.03.022
语种：English
出版社：Elsevier
摘要：AbstractQuantitative structure-activity relationship (QSAR) and molecular docking studies have been done on 28 isoxazole and thiazole derivatives with anticonvulsant activity in subcutaneous pentylenetetrazole animal model. Physicochemical parameters obtained from PaDEL-Descriptors were utilized in the study. Parametric semi-empirical quantum technique PM3 available in Spartan 14 program was used to optimize the molecular structure of the dataset compounds. Genetic function algorithm, Modified-K-Medoid clustering, correlation analysis and multiple linear regressions were used to search for the best QSAR model. The model obtained had good statistical parameters (LOF = 0.056, R2 = 0.975, Q2 = 0.959, F3,15 = 198.058, R2(Pred.) = 0.761, PRESS = 0.058, SEE = 0.062 andcR2P = 0.887) and can be utilized to predict the anticonvulsant activity of compounds that are within its chemical space. Molecular docking analysis showed that the studied compounds had a better binding affinity for γ-aminobutyrate aminotransferase than vigabatrin which is a known inhibitor of γ-aminobutyrate aminotransferase.
关键词：QSAR;Molecular docking;Subcutaneous pentylenetetrazole;Genetic function algorithm