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2018-07-03

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cc by-nc (c) Marques, Igor et al., 2018
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/131253

Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations

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Recurs relacionat

https://doi.org/10.1039/c8cp02576b

Resum

A comprehensive experimental and theoretical investigation of the transmembrane chloride transport promoted by four series of squaramide derivatives, with different degrees of fluorination, number of convergent N-H binding units and conformational shapes, is reported. The experimental chloride binding and transport abilities of these small synthetic molecules in liposomes were rationalised with quantum descriptors and molecular dynamics simulations in POPC bilayers. The tripodal tren-based compounds, with three squaramide binding motifs, have high chloride affinity, isolating the anion from water molecules within the membrane model and preventing its release to the aqueous phase, in agreement with the absence of experimental transport activity. In contrast, the symmetrical monosquaramides, with moderate chloride binding affinity, are able to bind and release chloride either in the aqueous phase or at the membrane interface level, in line with experimentally observed high transport activity. The PMF profiles associated with the diffusion of these free transporters and their chloride complexes across phospholipid bilayers show that the assisted chloride translocation is thermodynamically favoured.

Matèries

Clorurs, Química supramolecular, Transport biològic

Matèries (anglès)

Chlorides, Supramolecular chemistry, Biological transport

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Articles publicats en revistes (Patologia i Terapèutica Experimental)

Citació

MARQUES, Igor, et al. Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations. Physical Chemistry Chemical Physics. 2018. Vol. 20, num. 32, pags. 20796-20811. ISSN 1463-9076. [consulted: 13 of August of 2026]. Available at: https://hdl.handle.net/2445/131253

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