Water envelope has a critical impact on the design of protein–protein interaction inhibitors

Autor:	Ekaterina L. Ratkova, Igor V. Tetko, Michael Sattler, Grzegorz Dubin, Valeria Napolitano, Roberto Fino, Maciej Dawidowski, Grzegorz M. Popowicz, Michael Sebastian Ostertag
Rok vydání:	2020
Předmět:	Pyrrolidines Peroxisome-Targeting Signal 1 Receptor In silico Trypanosoma brucei brucei Protozoan Proteins Crystallography X-Ray Proof of Concept Study 01 natural sciences Catalysis Protein–protein interaction Structure-Activity Relationship 03 medical and health sciences Materials Chemistry Humans Computer Simulation 030304 developmental biology Envelope (waves) 0303 health sciences Molecular Structure 010405 organic chemistry Chemistry Metals and Alloys Membrane Proteins Water General Chemistry Orders of magnitude (mass) ddc 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Ceramics and Composites Biophysics Pyrazoles Protein Multimerization Protein Binding
Zdroj:	Chem. Commun. 56, 4360-4363 (2020) Chemical Communications
ISSN:	1364-548X 1359-7345
Popis:	We show that a water envelope network plays a critical role in protein-protein interactions (PPI). The potency of a PPI inhibitor is modulated by orders of magnitude on manipulation of the solvent envelope alone. The structure-activity relationship of PEX14 inhibitors was analyzed as an example using in silico and X-ray data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40869e66bf8d308bf2c99b2ca1f76db3 https://doi.org/10.1039/c9cc07714f Zobrazit plný text záznamu