Abstract
Quantitative structure activity relationship (QSAR) studies have been performed on series of 31 compounds of 2,3-disubstituted quinazolin phenyl acetic acid derivatives with antimicrobial activity using Chemoffice version 8.0 software. The QSAR models have been developed by using multiple linear regressions in order to identify descriptors, which are actually focusing towards the biological activity. Leave one out (LOO) method was employed in cross validation analysis to validate the developed model. The best predictive QSAR model derived, had r2cv of 0.88, non-cross validated r2 of 0.9, predictive r2 for test set 0.7 and standard error of estimate 0.3. The model reveals that some multidimensional steric factors and electronic factors like Pc (octonol/water partition coefficient), HOMO (energy of highest occupied molecular orbitals), LUMO (energy of the lowest unoccupied molecular orbitals) and electronic energy show strong correlation with biological activity. These models are expected to be useful as antimicrobial agents.
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