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

Authors

  • Blessy Jacob
  • Lata K. Bisht
  • Vineeth Chandy

Abstract

Quantitative structure activity relationship (QSAR) studies have been performed on series of31 compounds of 2,3-disubstituted quinazolin phenyl acetic acid derivatives withantimicrobial activity using Chemoffice version 8.0 software. The QSAR models have beendeveloped by using multiple linear regressions in order to identify descriptors, which areactually focusing towards the biological activity. Leave one out (LOO) method was employedin cross validation analysis to validate the developed model. The best predictive QSAR modelderived, had r2cv of 0.88, non-cross validated r2 of 0.9, predictive r2 for test set 0.7 andstandard error of estimate 0.3. The model reveals that some multidimensional steric factorsand electronic factors like Pc (octonol/water partition coefficient), HOMO (energy of highestoccupied molecular orbitals), LUMO (energy of the lowest unoccupied molecular orbitals)and electronic energy show strong correlation with biological activity. These models areexpected to be useful as antimicrobial agents.Keywords: QSAR, leave one out, HOMO, LUMOBlessy Jacob, Bisht Lata K, VineethChandy. 3D QSAR Studies of 2,3-Disubstituted Quinazolin Phenyl AceticAcid Derivatives as AntimicrobialAgents. Research and Reviews: AJournal of Pharmaceutical Science.2017; 8(2): 4–7p. 

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Published

2017-09-04

Issue

Vol. 8 No. 2 (2017)

Section

Review Articles

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