Abstract
A quantitative structure-activity relationship (QSAR) of 25 kinds of benzoic acid derivatives in regard to their inhibitory effects has been studied using the Hatree-Fork (HF) method and statistical method. Via a multiple linear regression analysis, some main independent factors affecting the activity of the compounds were selected out, and then the QSAR equation was established. The results show that, the maximum positive charge, the maximum negative charges and charges on O atoms of the carboxyl, have the most significant contributions to the inhibitory activity of the compounds. The maximum negative charges in the carboxyl group of benzoic acid derivatives have the most effective action in the inhibitory activity. Moreover, the results provide a theoretical foundation for synthesizing new inhibitory agents.
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