vHTS, 3-D Pharmacophore, QSAR and Molecular Docking Studies for the Identification of Phyto-derived ATP-Competitive Inhibitors of the BCR-ABL Kinase Domain.

Background: Chronic myelogenous leukaemia (CML) constitutes about 15 % of adult leukaemia and is characterized by the overproduction of immature myeloid cells.

Methods: In this study, a virtual high throughput screening (vHTS) technique was employed to screen a library of phytochemicals of reported plants having anticancer activity. A docking score of -10 kcalmol was used as the cut-off for the selection of phyto-compounds for pharmacophore-based virtual screening.