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In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I.

Molecules (Basel, Switzerland) - 8 Sept 2024

Rocha Kelvyn M L, Nascimento Érica C M, de Jesus Rafael C C, Martins João B L

Abstract excerpt

Four afatinib derivatives were designed and modeled. These derivatives were compared to the known tyrosine-kinase inhibitors in treating Chronic Myeloid Leukemia, i.e., imatinib and ponatinib. The molecules were evaluated through computational methods, including docking studies, the non-covalent interaction index, Electron Localization and Fukui Functions, in silico ADMET analysis, QTAIM, and Heat Map analysis....

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Source

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Identifiers

PMID: 39275102
DOI: 10.3390/molecules29174254
PMCID: PMC11397288

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026.

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In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I.PMID 39275102Read ↗

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