title: Molecular Recognition within the Cavity of a Foldamer Helix Bundle: Encapsulation of Primary Alcohols in Aqueous Conditions.
abstract: Artificial synthetic molecules able to adopt well-defined stable secondary structures comparable to those found in nature ("foldamers") have considerable potential for use in a range of applications such as biomaterials, biorecognition, nanomachines and as therapeutic agents. The development of foldamers with the ability to bind and encapsulate "guest" molecules is of particular interest; as such an ability is a key step toward the development of artificial sensors, receptors and drug-delivery vectors. Although significant progress has been reported within this context, foldamer capsules reported thus far are largely restricted to organic solvent systems, and it is likely that the move to aqueous conditions will prove challenging. Toward this end, we report here structural studies into the ability of a recently reported water-soluble self-assembled foldamer helix bundle to encapsulate simple guest molecules within an internal cavity. Seven high-resolution aqueous crystal structures are reported, accompanied by molecular dynamics and high-field NMR solution data, showing for the first time that encapsulation of guests by a complex self-assembled foldamer in aqueous conditions is possible. The findings also provide ample insight for the future functional development of this system.
authors.affiliation: Univ. Bordeaux, CNRS, CBMN, UMR 5248, Institut Européen de Chimie et Biologie , 2 rue Robert Escarpit, 33607 Pessac, France.
authors.forename: Gavin W
authors.identifier: 0000-0002-0406-922X
authors.initials: GW
authors.lastname: Collie
authors.affiliation: Univ. Bordeaux, CNRS, CBMN, UMR 5248 , All. Geoffroy Saint-Hilaire, 33600 Pessac, France.
authors.forename: Remy
authors.initials: R
authors.lastname: Bailly
authors.affiliation: Univ. Bordeaux, CNRS, CBMN, UMR 5248, Institut Européen de Chimie et Biologie , 2 rue Robert Escarpit, 33607 Pessac, France.
authors.forename: Karolina
authors.initials: K
authors.lastname: Pulka-Ziach
authors.affiliation: Univ. Bordeaux, CNRS, CBMN, UMR 5248, Institut Européen de Chimie et Biologie , 2 rue Robert Escarpit, 33607 Pessac, France.
authors.forename: Caterina M
authors.initials: CM
authors.lastname: Lombardo
authors.affiliation: Univ. Bordeaux, CNRS, CBMN, UMR 5248, Institut Européen de Chimie et Biologie , 2 rue Robert Escarpit, 33607 Pessac, France.|UREkA, Sarl , 2 rue Robert Escarpit, 33607 Pessac, France.
authors.forename: Laura
authors.initials: L
authors.lastname: Mauran
authors.affiliation: Univ. Bordeaux, CNRS, CBMN, UMR 5248 , All. Geoffroy Saint-Hilaire, 33600 Pessac, France.
authors.forename: Nada
authors.initials: N
authors.lastname: Taib-Maamar
authors.affiliation: Univ. Bordeaux, CNRS, CBMN, UMR 5248 , All. Geoffroy Saint-Hilaire, 33600 Pessac, France.
authors.forename: Jean
authors.initials: J
authors.lastname: Dessolin
authors.affiliation: Univ. Bordeaux, Inserm, CNRS, ARNA Laboratory, U1212, UMR 5320, Institut Européen de Chimie et Biologie , 2 rue Robert Escarpit, 33076 Pessac, France.
authors.forename: Cameron D
authors.identifier: 0000-0002-0776-7947
authors.initials: CD
authors.lastname: Mackereth
authors.affiliation: Univ. Bordeaux, CNRS, CBMN, UMR 5248, Institut Européen de Chimie et Biologie , 2 rue Robert Escarpit, 33607 Pessac, France.
authors.forename: Gilles
authors.identifier: 0000-0002-2584-7502
authors.initials: G
authors.lastname: Guichard