Virtual Screening of Inhibitor Compounds for HL-60 Cell Line Using QSAR and Molecular Docking Approaches

Abstract

Leukaemia is a type of heterogeneous malignancy disease in which the number of immature white blood cells in the bone marrow is increased or poorly differentiated. Inhibitors of HL-60 cell line are important drugs in the treatment of leukaemia. This study aims to identify potential inhibitors for HL-60 leukaemia cells using virtual screening with QSAR and molecular docking approaches. The best QSAR model obtained was the model with R² testing value of 0.72. The best model was applied to the Enamine database, obtained 3,841,278 compounds with pIC₅₀ above 9 were clustered to end up with 50 inhibitor candidate compounds. The compounds were further studied through molecular docking against CDK- 2 and BCL-2 target proteins with binding free energy analysis. Screened compounds have high inhibitory potential against CDK-2 and BCL-2 target proteins in HL-60 cells which can be proposed as potential inhibitors of HL-60 cells. These compounds can be further tested for the development of more effective antileukaemia drugs.