Design, synthesis, and biological evaluation of a series of indolone derivatives as novel FLT3 inhibitors for the treatment of acute myeloid leukemia

Jin, Jun; Cui, Zhenzhen; Lv, Cheng; Peng, Xuemei; Yan, Zhiqi; Song, Yi; Cao, Yu; Zhou, Wenyi; Wang, Enpeng; Chen, Xufan; Kang, Di; Hu, Lihong; Wang, Junwei

doi:10.1016/j.bioorg.2023.106645

Bioorganic Chemistry

2023

DOI: 10.1016/j.bioorg.2023.106645

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Design, synthesis, and biological evaluation of a series of indolone derivatives as novel FLT3 inhibitors for the treatment of acute myeloid leukemia

Jun Jin

Zhenzhen Cui

Cheng Lv

et al.

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2024

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Design of New Benzimidazole‐Indazole Derivatives as Potential FLT3 Inhibitors Using 3D‐QSAR, ADMET, Molecular Docking, MM‐GBSA, and Molecular Dynamics Studies

Haloui,

Ballari,

Errebbane

et al. 2024

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In this work, we performed a 3D‐QSAR study on a dataset of benzimidazole‐indazole‐derived molecules reported as FLT3 inhibitors for the treatment of acute myeloid leukemia (AML). This study led to the design of six new molecules with better FLT3 inhibitory activity than the reference inhibitor (gilteritinib) and the synthesized template molecule (M20). The designed molecules are screened for their drug‐like and ADMET proprieties. The obtained results enabled us to select three molecules as the best candidate FLT3 inhibitors. Molecular docking and MM‐GBSA calculations show that the three molecules are more localized and targeted in the FLT3 active site compared to gilteritinib and M20 molecules. Through molecular dynamics simulations, the insertion of the three designed molecules in the FLT3 active site leads to stable complexes during the simulation period. Finally, the three newly designed molecules represent an interesting proposal for the development of drugs against AML.

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Design of New Benzimidazole‐Indazole Derivatives as Potential FLT3 Inhibitors Using 3D‐QSAR, ADMET, Molecular Docking, MM‐GBSA, and Molecular Dynamics Studies

Haloui,

Ballari,

Errebbane

et al. 2024

ChemistrySelect

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show abstract

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Design, synthesis, and biological evaluation of a series of indolone derivatives as novel FLT3 inhibitors for the treatment of acute myeloid leukemia

Cited by 1 publication

References 18 publications

Design of New Benzimidazole‐Indazole Derivatives as Potential FLT3 Inhibitors Using 3D‐QSAR, ADMET, Molecular Docking, MM‐GBSA, and Molecular Dynamics Studies

Design of New Benzimidazole‐Indazole Derivatives as Potential FLT3 Inhibitors Using 3D‐QSAR, ADMET, Molecular Docking, MM‐GBSA, and Molecular Dynamics Studies

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