Virtual Screening of Inhibitor Compounds for HL-60 Cell Line Using QSAR and Molecular Docking Approaches
(Virtual Screening Senyawa Inhibitor untuk HL-60 Cell Line Menggunakan Pendekatan QSAR dan Docking Molekular)
Embedded Files
Maulina Surindri Putri Handayani
Jurusan Kimia, FMIPA, Universitas Jember, Jl. Kalimantan 37, 68121, Jember, Indonesia
Sudarko
Jurusan Kimia, FMIPA, Universitas Jember, Jl. Kalimantan 37, 68121, Jember, Indonesia
Ari Satia Nugraha
Prodi S-1 Farmasi, Universitas Jember, Jl. Kalimantan 37, 68121, Jember, Indonesia
DOI: https://doi.org/10.19184/bst.v12i1.42341
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.
Keywords: HL60, Inhibitor, QSAR, Virtual Screening, Docking Molecular.
Published
30-03-2024
Issue
Vol. 12 No. 1 2024: BERKALA SAINSTEK
Pages
30-36
License
Copyright (c) 2024 BERKALA SAINSTEK
Page updated
Report abuse