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A LINEAR QSAR AND DOCKING APPROACH TO MODEL INHIBITORY ACTIVITY OF 2-ARYLBENZOXAZOLE DERIVATIVES AS CHOLESTERYL ESTER TRANSFER PROTEIN (CETP) INHIBITORS

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Author(s): MUKESH YADAV, ANURAJ NAYARISSERI, SHOBHA JOSHI, ANKITA GUPTA, PURVA HOLKAR, ASHISH RAJPUT, RISHABH JAIN

Journal: International Journal of Drug Discovery
ISSN 0975-4423

Volume: 3;
Issue: 1;
Start page: 63;
Date: 2011;
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Keywords: QSAR | 2-arylbenzoxazole | Cholesteryl Ester Transfer Protein (CETP) | Docking

ABSTRACT
QSAR studies of thirty 2-arylbenzoxazole derivatives are carried out to probe their inhibitory activityagainst Cholesteryl Ester Transfer Protein (CETP). QSAR models have been obtained using multiple linearregression (MLR) analysis after manifestation of forward selection algorithm to cull significant descriptors out ofdescriptor’s pool. QSAR models are elected with adherent set of statistical parameters with R2=0.9431 andR2=0.9069. Validation of modeling includes method of Y-Scrambling and in addition to this, some other methodsof validation. Moreover, QSAR approach of 2-arylbenzoxazoles are also attempted, supported and validated byflexible docking studies as well. The search strategies include evolutionary algorithm and edited form of GehlhaarPLP scoring function. The same set of thirty candidates from 2-arylbenzoxazole derivatives is processed inmolecular docking and their docking scores are found in agreement with QSAR studies reported. RemarkableCETP inhibitory activity is exhibited by a 2-arylbenzoxazole derivatives molecule 29C with most comprehensiveset of interactions with rerank scores -102.167 and RMSD values 1.104. Hydrogen bond interactions along withhydrophobic and electrostatic interactions are mapped to confirm their potencies.

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