3D QSAR Studies of 2,3-Disubstituted Quinazolin Phenyl Acetic Acid Derivatives as Antimicrobial Agents

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.

Keywords: QSAR, leave one out, HOMO, LUMO

Cite this Article

Blessy Jacob, Bisht Lata K, Vineeth Chandy. 3D QSAR Studies of 2,3- Disubstituted Quinazolin Phenyl Acetic Acid Derivatives as Antimicrobial Agents. Research and Reviews: A Journal of Pharmaceutical Science. 2017; 8(2): 4–7p