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Original Article



3D-QSAR ANALYSIS OF PYRIMIDINE DERIVATIVES AS AXL KINASE INHIBITORS AS ANTICANCER AGENTS

Siddharth J. Modi; Vithal M. Kulkarni.

Abstract
AXL kinase receptor is belongs to TAM family of receptor tyrosine kinase (RTKs). Different cancers namely Breast cancer, osteosarcoma, acute myeloid leukemia, colorectal cancer and non-small cell lung cancer (NSCLC) manifests overexpression of AXL receptor. Moreover, AXL kinase overexpression leads to tumor angiogenesis & resistance to chemotherapeutic agents and reduces the antitumor immune response. Therefore, AXL kinase has emerged as the potential and attractive target for treatment of cancer. The present study based on the correlation between the structural parameter and biological activity of the compounds using 3D-QSAR technique. In this technique, pyrimidine derivatives and their inhibitory activity against AXL kinase receptor were chosen as independent and dependent variable respectively. Based on the investigation, structural requirements for AXL kinase inhibition was recognized. Here, CoMFA and CoMSIA analysis were used for execution of 3D-QSAR model. The training and the test set pyrimidine derivatives were used for generation and validation of QSAR model respectively. Datasets alignment was performed using lowest energy conformer of most active compound. CoMFA, as well as CoMSIA, model have encouraging values of the cross-validation coefficient (q2) 0.700 and 0.622 and conventional correlation coefficient (r2) 0.911 and 0.875 independently. Furthermore, values of r2pred were obtained as 0.709 and 0.668 respectively. Outcomes of the QSAR models and contour maps may be used for discovery of new AXL kinase inhibitor as potent anticancer agents.

Key words: AXL kinase receptor;Pyrimidine derivatives;3D-QSAR;CoMFA;CoMSIA



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