In-Silico 3D QSAR And Pharmacophore Mapping of C-Kit Inhibitors Towards Anticancer Drug Development

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.21' is statistically significant (R 2 =0.8764, Q 2 =0.7432) and instituted to be robust enough with good predictive accuracy, confirmed by external validation approaches, Y-randomization.