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Discovery of Novel Tankyrase Inhibitors through Molecular Docking-Based Virtual Screening and Molecular Dynamics Simulation Studies

Tankyrase enzymes (TNKS), a core part of the canonical Wnt pathway, are a promising target in the search for potential anti-cancer agents. Although several hundreds of the TNKS inhibitors are currently known, identification of their novel chemotypes attracts considerable interest. In this study, the...

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Principais autores: Vladimir P. Berishvili, Alexander N. Kuimov, Andrew E. Voronkov, Eugene V. Radchenko, Pradeep Kumar, Yahya E. Choonara, Viness Pillay, Ahmed Kamal, Vladimir A. Palyulin
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI AG 2020-07-01
coleção:Molecules
Assuntos:
tankyrase inhibitors
molecular docking
molecular dynamics
MM-PBSA
immunochemical assay
free energy perturbation
Acesso em linha:https://www.mdpi.com/1420-3049/25/14/3171
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