دورية أكاديمية
أعرض في EDS

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

التفاصيل البيبلوغرافية
العنوان: In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I.
المؤلفون: Rocha KML; Department of Pharmacy, Faculty of Health Sciences, University of Brasília, Brasília 70910-900, DF, Brazil., Nascimento ÉCM; Department of Pharmacy, Faculty of Health Sciences, University of Brasília, Brasília 70910-900, DF, Brazil.; Computational Chemistry Laboratory, Institute of Chemistry, University of Brasília, Brasília 70910-900, DF, Brazil., de Jesus RCC; Department of Pharmacy, Faculty of Health Sciences, University of Brasília, Brasília 70910-900, DF, Brazil., Martins JBL; Department of Pharmacy, Faculty of Health Sciences, University of Brasília, Brasília 70910-900, DF, Brazil.; Computational Chemistry Laboratory, Institute of Chemistry, University of Brasília, Brasília 70910-900, DF, Brazil.
المصدر: Molecules (Basel, Switzerland) [Molecules] 2024 Sep 08; Vol. 29 (17). Date of Electronic Publication: 2024 Sep 08.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Basel, Switzerland : MDPI, c1995-
مواضيع طبية MeSH: Fusion Proteins, bcr-abl*/antagonists & inhibitors , Fusion Proteins, bcr-abl*/genetics , Fusion Proteins, bcr-abl*/chemistry , Afatinib*/chemistry , Afatinib*/pharmacology , Protein Kinase Inhibitors*/chemistry , Protein Kinase Inhibitors*/pharmacology , Molecular Docking Simulation*, Humans ; Models, Molecular ; Computer Simulation ; Mutation ; Leukemia, Myelogenous, Chronic, BCR-ABL Positive/drug therapy ; Leukemia, Myelogenous, Chronic, BCR-ABL Positive/genetics ; Hydrogen Bonding ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Imidazoles/chemistry ; Imidazoles/pharmacology ; Pyridazines
مستخلص: 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. The AFA(IV) candidate significantly increases the score value compared to afatinib. Furthermore, AFA(IV) was shown to be relatively similar to the ponatinib profile when evaluating a range of molecular descriptors. The addition of a methylpiperazine ring seems to be well distributed in the structure of afatinib when targeting the BCR-ABL enzyme, providing an important hydrogen bond interaction with the Asp381 residue of the DFG-switch of BCR-ABL active site residue and the AFA(IV) new chemical entities. Finally, in silico toxicity predictions show a favorable index, with some molecules presenting the loss of the irritant properties associated with afatinib in theoretical predictions.
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معلومات مُعتمدة: 00193-00000869/2021-31 Foundation for Research Support of the Federal District; 306682/2021-4 National Council for Scientific and Technological Development
فهرسة مساهمة: Keywords: BCR-ABL; CML; NCI; TKI; molecular modeling
المشرفين على المادة: EC 2.7.10.2 (Fusion Proteins, bcr-abl)
41UD74L59M (Afatinib)
0 (Protein Kinase Inhibitors)
0 (Antineoplastic Agents)
4340891KFS (ponatinib)
0 (Imidazoles)
0 (Pyridazines)
تواريخ الأحداث: Date Created: 20240914 Date Completed: 20240914 Latest Revision: 20240916
رمز التحديث: 20240916
مُعرف محوري في PubMed: PMC11397288
DOI: 10.3390/molecules29174254
PMID: 39275102
قاعدة البيانات: MEDLINE
الوصف
تدمد:1420-3049
DOI:10.3390/molecules29174254