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QSAR Study of N-((3-Benzamido-4-oxo-3,4-Dihydroquinazolin 2-yl)methyl)-N-(Substituted) Phenyl Benzamide as Antiulcer Agents
Abstract
Suppression of gastric acid secretion by use of proton pump inhibitors is an efficient way to control hyperacidity complications. An inhibitory activity of N-((3-Benzamido-4-oxo-3, 4 dihydro quinazolin -2-yl) methyl)-N-(substituted phenyl) benzamides on H+/K+-ATPase was established and reported earlier. Thus, it is significant to develop more promising agents by quantitative structure-activity relationship (QSAR) study of 37 ligands by multi-linear regression method to link the structures of molecules with inhibitory activity on H+/K+-ATPase (pIc50). QSAR model was built using genetic function approximation protocol of the software Discovery Studio Version 2.1 using training set carrying 23 compounds. The remaining 14 compounds were used as a test set. The generated model was showing satisfying statistical qualities, r2=0.84 and predicted correlation coefficient r2pred=0.88. The theoretical approach indicates that an increase in Log D, Shadow_XZ and SC 2, and reduction of Shadow_Z length causes more inhibition of enzyme by molecule.
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