QSAR and Docking Studies of Pubchem Derivatives as Potential Alk Inhibitors for Non-Small Cell Lung Cancer

Anish Kumar, V Shanthi, K Rama

Abstract

Crizotinib is an anticancer drug used for the treatment of non-small cell lung cancer. The emergence of several mutations in the ALK gene suppresses the crizotinib action. It is then required to develop potent anti-cancer drugs for the treatment of crizotinib resistance, non-small cell lung cancer types. In the present study, a novel class of lead molecules was identified using QSAR analysis, bioavailability analysis and molecular docking studies. QSAR analysis was performed with the help of HyperChem software and bioavailability analysis was carried out using Molinspiration program. Patch Dock Server was employed for the docking studies to find out the binding affinity of lead compounds with the target protein. Our analysis clearly indicates that CID 11562217 and CID 11562021 molecules, pyrazole-substituted aminoheteroaryl compounds, could be the prospective ALK inhibitors undoubtedly useful to overcome the drug resistance in non-small cell lung cancer.