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

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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Bibliographic Details
Main Authors: Vladimir P. Berishvili, Alexander N. Kuimov, Andrew E. Voronkov, Eugene V. Radchenko, Pradeep Kumar, Yahya E. Choonara, Viness Pillay, Ahmed Kamal, Vladimir A. Palyulin
Format: Article
Language:English
Published: MDPI AG 2020-07-01
Series:Molecules
Subjects:
tankyrase inhibitors
molecular docking
molecular dynamics
MM-PBSA
immunochemical assay
free energy perturbation
Online Access:https://www.mdpi.com/1420-3049/25/14/3171

Internet

https://www.mdpi.com/1420-3049/25/14/3171

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