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Surfing the Protein-Protein Interaction Surface Using Docking Methods: Application to the Design of PPI Inhibitors

Department of Basic Pharmaceutical Sciences, School of Pharmacy, University of Louisiana at Monroe, 1800 Bienville Drive, Monroe, LA 71201, USA
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Academic Editor: Rino Ragno
Molecules 2015, 20(6), 11569-11603; https://doi.org/10.3390/molecules200611569
Received: 27 March 2015 / Revised: 2 June 2015 / Accepted: 15 June 2015 / Published: 23 June 2015
(This article belongs to the Special Issue Molecular Docking in Drug Design)
Blocking protein-protein interactions (PPI) using small molecules or peptides modulates biochemical pathways and has therapeutic significance. PPI inhibition for designing drug-like molecules is a new area that has been explored extensively during the last decade. Considering the number of available PPI inhibitor databases and the limited number of 3D structures available for proteins, docking and scoring methods play a major role in designing PPI inhibitors as well as stabilizers. Docking methods are used in the design of PPI inhibitors at several stages of finding a lead compound, including modeling the protein complex, screening for hot spots on the protein-protein interaction interface and screening small molecules or peptides that bind to the PPI interface. There are three major challenges to the use of docking on the relatively flat surfaces of PPI. In this review we will provide some examples of the use of docking in PPI inhibitor design as well as its limitations. The combination of experimental and docking methods with improved scoring function has thus far resulted in few success stories of PPI inhibitors for therapeutic purposes. Docking algorithms used for PPI are in the early stages, however, and as more data are available docking will become a highly promising area in the design of PPI inhibitors or stabilizers. View Full-Text
Keywords: protein-protein interactions; docking; protein docking; hot spots; virtual screening; drug-like molecules protein-protein interactions; docking; protein docking; hot spots; virtual screening; drug-like molecules
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Sable, R.; Jois, S. Surfing the Protein-Protein Interaction Surface Using Docking Methods: Application to the Design of PPI Inhibitors. Molecules 2015, 20, 11569-11603.

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