[show abstract]
[hide abstract]
ABSTRACT: Abstract- QSAR studies of thirty 2-arylbenzoxazole derivatives are carried out to probe their inhibitory activity
against Cholesteryl Ester Transfer Protein (CETP). QSAR models have been obtained using multiple linear
regression (MLR) analysis after manifestation of forward selection algorithm to cull significant descriptors out of
descriptor’s pool. QSAR models are elected with adherent set of statistical parameters with R2=0.9431 and
R2=0.9069. Validation of modeling includes method of Y-Scrambling and in addition to this, some other methods
of validation. Moreover, QSAR approach of 2-arylbenzoxazoles are also attempted, supported and validated by
flexible docking studies as well. The search strategies include evolutionary algorithm and edited form of Gehlhaar
PLP scoring function. The same set of thirty candidates from 2-arylbenzoxazole derivatives is processed in
molecular docking and their docking scores are found in agreement with QSAR studies reported. Remarkable
CETP inhibitory activity is exhibited by a 2-arylbenzoxazole derivatives molecule 29C with most comprehensive
set of interactions with rerank scores -102.167 and RMSD values 1.104. Hydrogen bond interactions along with
hydrophobic and electrostatic interactions are mapped to confirm their potencies.
International Journal of Drug Discovery. 01/2011; 3:63-73.
