Computational Modeling of Kinase Inhibitor Selectivity
نویسندگان
چکیده
منابع مشابه
Computational Study of Gleevec and G6G Reveals Molecular Determinants of Kinase Inhibitor Selectivity
Gleevec is a potent inhibitor of Abl tyrosine kinase but not of the highly homologous c-Src kinase. Because the ligand binds to an inactive form of the protein in which an Asp-Phe-Gly structural motif along the activation loop adopts a so-called DFG-out conformation, it was suggested that binding specificity was controlled by a "conformational selection" mechanism. In this context, the binding ...
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Kinases play central roles in signaling pathways and are promising therapeutic targets for many diseases. Designing selective kinase inhibitors is an emergent and challenging task, because kinases share an evolutionary conserved ATP-binding site. KIDFamMap (http://gemdock.life.nctu.edu.tw/KIDFamMap/) is the first database to explore kinase-inhibitor families (KIFs) and kinase-inhibitor-disease ...
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The central role of kinases in virtually all signal transduction networks is the driving motivation for the development of compounds modulating their activity. ATP-mimetic inhibitors are essential tools for elucidating signaling pathways and are emerging as promising therapeutic agents. However, off-target ligand binding and complex and sometimes unexpected kinase/inhibitor relationships can oc...
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Ginsenoside F1 is a biologically active compound identified potential from Korean Panax ginseng Meyer. In the present study, the potential targets of ginsenoside F1 were investigated by computational target fishing approaches including ADMET prediction, biological activity prediction from chemical structure, molecular docking, and molecular dynamics methods. Results were suggested to express th...
متن کاملComputational investigation of ginsenoside F1 from Panax ginseng Meyer as p38 MAP Kinase Inhibitor: Molecular docking and dynamics simulations, ADMET analysis, and drug likeness prediction.
Ginsenoside F1 is a biologically active compound identified potential from Korean Panax ginseng Meyer. In the present study, the potential targets of ginsenoside F1 were investigated by computational target fishing approaches including ADMET prediction, biological activity prediction from chemical structure, molecular docking, and molecular dynamics methods. Results were suggested to express th...
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ژورنال
عنوان ژورنال: ACS Medicinal Chemistry Letters
سال: 2010
ISSN: 1948-5875,1948-5875
DOI: 10.1021/ml1001097