Abstract
BIOINFORMATICS BASED THREE DIMENTIONAL QSAR AND PHARMACOPHORE DEVELOPMENT OF RECEPTOR TYROSINE KINASE INHIBITORS

Prashant Chaudhari*, Vinod G. Ugale, Sanjay Bari

ABSTRACT

c-KIT is a receptor tyrosine kinase reported in, small cell lung cancer and other human cancers. Marketed c-KIT inhibitors are suffering from tribulations of getting resistance and/or potential cardio toxicity. To identify potential novel c-KIT inhibitors, in the present project work, we have built an atom-featured 3D QSAR model using Schrodinger‟s Maestro 9.0 molecular modeling suit. The developed 3D QSAR model „ADHRR.16‟ is statistically significant (R2=0.8674, Q2 =0.7432) and instituted to be robust enough with good predictive accuracy, confirmed by external validation approaches, Y-randomization.

Keywords: c-KIT inhibitors; Indolin-2-one; Pharmacophore; 3D QSAR.


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