In silico study on anticonvulsant activity of isoxazole and thiazole derivatives active in subcutaneous pentylenetetrazole animal model
Journal of King Saud University - Science, ISSN: 1018-3647, Vol: 32, Issue: 1, Page: 116-124
2020
- 10Citations
- 25Captures
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Article Description
Quantitative 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, R 2 = 0.975, Q 2 = 0.959, F 3,15 = 198.058, R 2 (Pred.) = 0.761, PRESS = 0.058, SEE = 0.062 and c R 2 P = 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.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S1018364718302775; http://dx.doi.org/10.1016/j.jksus.2018.03.022; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85044544042&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S1018364718302775; https://dx.doi.org/10.1016/j.jksus.2018.03.022
Elsevier BV
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