Quantitative Structure-Activity Relationships of Streptococcus pneumoniae MurD Transition State Analogue Inhibitors

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Abstract

Quantitative structure-activity relationship (QSAR) studies on a set of Streptococcus pneumoniae MurD transition-state inhibitors were performed, using a comprehensive set of molecular descriptors calculated by CODESSA software. Multiple and best multiple linear regressions were applied to generate models for predicting their inhibitory activity. The results (the best model had r2 = 0.8818, s2 = 0.0749, F = 87.04 and requation image=0.8488) demonstrate the importance of hydrogen bonding and that a matching conformation of ligands for interaction with the enzyme active site is required.

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