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
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.