Non-Classical Binding Mechanisms of Ferrocene-Modified Imatinib and Nilotinib Analogues in BCR-ABL1 Kinase Revealed by Computational Analysis.

Rostislava Angelova, Georgi Stavrakov, Danislav S Spassov, Georgi Momekov, Mariyana Atanasova

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Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Rostislava AngelovaChemistry Department, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria.ORCID 0009-0003-3815-6043

Georgi StavrakovChemistry Department, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria.ORCID 0000-0002-8893-0346

Danislav S SpassovChemistry Department, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria.ORCID 0000-0002-6680-877X

Georgi MomekovDepartment of Pharmacology, Pharmacotherapy and Toxicology, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria.ORCID 0000-0003-2841-7089

Mariyana AtanasovaChemistry Department, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria.ORCID 0000-0001-9761-0355

Funding

The European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria BG-RRP-2.004-0004-C01

6 · The paper itself

Abstract

backgroundFerrocene-containing compounds have gained attention in medicinal chemistry due to their unique redox and structural properties. This study investigates ferrocene-based analogues of imatinib and nilotinib to define their binding determinants within the ABL1 kinase domain using an integrated in silico approach, in relation to their previously reported cytotoxic activity.

methodsLigand geometries were optimized at the B3LYP/def2-TZVP level with D3(BJ) dispersion and SMD solvation. Molecular docking against ABL1 (PDB ID: 2HYY) was performed using Glide SP, validated by re-docking and enrichment screening. Docked poses were refined using MM-GBSA (Prime, VSGB 2.1/OPLS4). The most active compounds (

resultsCompounds

conclusionsFerrocene-based analogues can sustain stable ABL1 binding via non-classical interaction networks independent of hinge recognition. The clear distinction between active compounds and the inactive analogue

Indexed as

Ferrous CompoundsFusion Proteins, bcr-ablImatinib MesylateMetallocenesProtein Kinase InhibitorsPyrimidinesBinding SitesHumansLigandsMolecular Docking SimulationMolecular Dynamics SimulationProtein BindingTyrosine Kinase InhibitorsferroceneFerrous CompoundsFusion Proteins, bcr-ablImatinib MesylateLigandsMetallocenesnilotinibProtein Kinase InhibitorsPyrimidinesTyrosine Kinase InhibitorsBCR-ABL1chronic myeloid leukemiaferroceneMM-GBSAmolecular dockingmolecular dynamicsstructure-based drug designtyrosine kinase inhibitors

Identifiers

PMID42357552

DOI10.3390/molecules31122156

PMCPMC13304655

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