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

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Abstract

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.

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

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Submitted
02 Oct 2019
Accepted
10 Mar 2020
First published
20 Mar 2020

Chem. Commun., 2020, Advance Article
Article type
Communication

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

E. L. Ratkova, M. Dawidowski, V. Napolitano, G. Dubin, R. Fino, M. S. Ostertag, M. Sattler, G. Popowicz and I. V. Tetko, Chem. Commun., 2020, Advance Article , DOI: 10.1039/C9CC07714F

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