Structural highlights
Publication Abstract from PubMed
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.
Water envelope has a critical impact on the design of protein-protein interaction inhibitors.,Ratkova EL, Dawidowski M, Napolitano V, Dubin G, Fino R, Ostertag MS, Sattler M, Popowicz G, Tetko IV Chem Commun (Camb). 2020 Mar 20. doi: 10.1039/c9cc07714f. PMID:32195483[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
References
- ↑ Ratkova EL, Dawidowski M, Napolitano V, Dubin G, Fino R, Ostertag MS, Sattler M, Popowicz G, Tetko IV. Water envelope has a critical impact on the design of protein-protein interaction inhibitors. Chem Commun (Camb). 2020 Mar 20. doi: 10.1039/c9cc07714f. PMID:32195483 doi:http://dx.doi.org/10.1039/c9cc07714f
