Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies

Aberrant fucosylation is the hallmark of malignant cell transformation, leading to many cellular events, such as uncontrolled cell proliferation, angiogenesis, tumor cell invasion, and metastasis. This increased fucosylation is caused due to the over-expression of fucosyltransferases (FUTs) that cat...

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Veröffentlicht in:	PloS one 2024-11, Vol.19 (11), p.e0308517
Hauptverfasser:	Atif, Muhammad, Zafar, Humaira, Wahab, Atia-Tul, Choudhary, M Iqbal
Format:	Artikel
Sprache:	eng
Schlagworte:	Acarbose Amino acids Analysis Angiogenesis Antigenic determinants Ascorbic acid Binders Binding sites Biology and Life Sciences Cell adhesion & migration Cell proliferation Crystal structure Drug approval Drug development Drug discovery Drug Repositioning Drug therapy Drugs Enalapril Enalaprilat Enzyme Inhibitors - chemistry Enzyme Inhibitors - pharmacology Enzymes Epitopes Evaluation Force and energy Fucose Fucosyltransferases - chemistry Fucosyltransferases - metabolism Galactoside 2-a-L-fucosyltransferase Galactoside 2-alpha-L-fucosyltransferase GDP-fucose Glycolipids Glycoproteins Humans Ibuprofen Interoperability Lectins Ligands Magnetic Resonance Spectroscopy Medicine and Health Sciences Metastases Molecular docking Molecular Docking Simulation Molecular dynamics Molecular Dynamics Simulation Nematodes NMR Nuclear magnetic resonance Oligosaccharides Overexpression Physical Sciences Protein Binding Proteins R&D Research & development Sexually transmitted diseases Simulation
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