Molecular docking and quantitative structure-activity relationship study of anticonvulsant activity of aminobenzothiazole derivatives

In silico studies which include Quantitative structure-activity relationship (QSAR) and molecular docking studies were carried out on the 37 amino-benzothiazole derivatives (anticonvulsant agents). Genetic function approximation (GFA) of Material studio software version 8 was used to perform the QSAR study while Autodock vina version 4.0 of Pyrx software was used to perform the molecular docking of all the anticonvulsant agents. The high value of the correlation coefficient (R2) of 0.961 and the R2pred = 0.925 indicated that the model was satisfactory. Molecular docking analyses with Gamma-aminobutyric acid aminotransferases (GABAAT) revealed that aminobenzothiazole derivatives (anticonvulsant agents) with the best binding affinity was found to be −9.1 kcal/mol. The proposed model has good stability, robustness, and predictability on verifying with internal and external validation. The physicochemical parameters are to be considered when improving the inhibitory activities of the aminobenzothiazole derivatives against an enzyme that causes epilepsy (GABAAT).