MOLECULAR DOCKING AND QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) STUDIES OF SOME SELECTED ANTI-ULCER INHIBITORS
Palavras-chave:K /H AT-pase, QSAR, GFA, DFT, PUD (B3LYP/6-31G*)
Proton pump inhibitors portray the first choice for treating various ulcer diseases, because they inhibits H+/K+-ATpase enzyme by covalently binding to cysteine residue of either potassium or proton pump. therefore, this enzyme is a validated target for anti-ulcer drugs. A quantitative structure-activity relationship and molecular docking studies have been made on 30 benzo[d]thiazole series as H+/K+-ATPase inhibitors. Density Functional Theory was used to optimised the geometry of the anti-ulcer compounds. Four types of molecular descriptors were generated in other to know the relationship that exit between anti-ulcer activity and structural properties of these compounds. The QSAR result revealed a high statistically significant correlation coefficients R2 = 0.9401, R2adj = 0.9250, Q2LOO = 0.8842 and R2 pred= 0.7975, our QSAR model showed an excellent predictive activity with chemical property of the compounds, the results of the docking analysis revealed that most of the compounds show very good relation with the active receptor, with a better docking score of -9.1kcal/mol. The physicochemical parameters are to be considered when improving the inhibitory activities of benzo[d]thiazole against the enzyme that cause ulcer (H+/K+-ATPase).
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