Evaluation of New Coumarins for Anti-Cancer Activity in HL-60 Cell Line Supported by Molecular Docking, MD Simulation, and Binding Free Energy Calculations.
1/5 보강
[INTRODUCTION] Leukemia, a prevalent malignancy characterized by chromosomal aberrations, was targeted in this study to assess the anti-cancer potential of naturally isolated novel coumarins.
APA
Humayun N, Rabbi F, et al. (2026). Evaluation of New Coumarins for Anti-Cancer Activity in HL-60 Cell Line Supported by Molecular Docking, MD Simulation, and Binding Free Energy Calculations.. OncoTargets and therapy, 19, 554081. https://doi.org/10.2147/OTT.S554081
MLA
Humayun N, et al.. "Evaluation of New Coumarins for Anti-Cancer Activity in HL-60 Cell Line Supported by Molecular Docking, MD Simulation, and Binding Free Energy Calculations.." OncoTargets and therapy, vol. 19, 2026, pp. 554081.
PMID
41908095 ↗
Abstract 한글 요약
[INTRODUCTION] Leukemia, a prevalent malignancy characterized by chromosomal aberrations, was targeted in this study to assess the anti-cancer potential of naturally isolated novel coumarins.
[METHODS] Novel coumarins (isolated from the natural source ) were assessed against HL-60 leukemia cells using in vitro and in silico approaches.
[RESULTS] The MTT assay demonstrated significant cytotoxicity of the compounds against HL-60 cells. Molecular docking studies revealed strong binding interactions with CDK-2 and BCL-2 proteins, supporting the in vitro results. Compound 2 exhibited the highest binding energy with CDK-2. Molecular dynamics simulations, binding free energy calculations, principal component analysis (PCA), and free energy landscape analyses were performed to assess the stability of the Compound 2-CDK-2 complex. The results indicated that the complex remained stable during the MD simulation with favorable binding free energies. ADMET predictions confirmed favorable pharmacokinetic profiles and safety from hERG blockade.
[CONCLUSION] These findings highlight the compounds' promising pharmacological activity and potential for further drug development, though additional studies are needed to explore their clinical applications.
[METHODS] Novel coumarins (isolated from the natural source ) were assessed against HL-60 leukemia cells using in vitro and in silico approaches.
[RESULTS] The MTT assay demonstrated significant cytotoxicity of the compounds against HL-60 cells. Molecular docking studies revealed strong binding interactions with CDK-2 and BCL-2 proteins, supporting the in vitro results. Compound 2 exhibited the highest binding energy with CDK-2. Molecular dynamics simulations, binding free energy calculations, principal component analysis (PCA), and free energy landscape analyses were performed to assess the stability of the Compound 2-CDK-2 complex. The results indicated that the complex remained stable during the MD simulation with favorable binding free energies. ADMET predictions confirmed favorable pharmacokinetic profiles and safety from hERG blockade.
[CONCLUSION] These findings highlight the compounds' promising pharmacological activity and potential for further drug development, though additional studies are needed to explore their clinical applications.
🏷️ 키워드 / MeSH 📖 같은 키워드 OA만
🏷️ 같은 키워드 · 무료전문 — 이 논문 MeSH/keyword 기반
- Mechanisms of Antiproliferative Effects of Nobiletin, Scoparone, and Tangeretin Isolated from Peel Dichloromethane Extract in Acute Myeloid Leukemia Cells.
- A First Investigation on Verbascum propontideum Murb.: Comparative Biological Properties, Phytochemical Profile and Mineral Composition.
- Biosafety Evaluation of 6,7-Dihydroxy-3-(2-Nitrophenyl)Coumarin in Human Cells.
- A Thiadiazolopyrimidinone-Based Molecule Targeting Annexin A6 Impairs Cell Motility and Epithelial-to-Mesenchymal Transition in Pancreatic Cancer Cells Lacking Annexin A1.
- Discovery of a Novel Coumarin/Thiazole Chalcone Hybrid as a Potent Dual Inhibitor of Tubulin and Carbonic Anhydrases IX & XII with Promising Anti-Proliferative Activity.
- Unveiling the Anticancer Potential of Urolithin A in Colorectal Cancer: A Systematic Review.