ORCID Profile
0000-0003-4971-9932
Current Organisation
Noakhali Science and Technology University
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Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C2SC21112B
Publisher: Wiley
Date: 21-01-2022
Abstract: Using the chemical versatility of the benzo[ b ]thiophene motif, an extensive library of 24 (thio)urea receptors, with different binding properties and lipophilicities, was prepared and included α,α‐, α,β‐, β,β‐, β,γ‐, α,γ‐, and γ,γ‐benzo[ b ]thiophene positional isomers, as well as β‐ or γ‐benzo[ b ]thiophene‐based molecules decorated with aliphatic chains or aryl moieties with different fluorination degrees. 1 H NMR titrations, X‐ray crystallographic studies, and DFT calculations were used to study the chloride binding affinities between receptors and substrates. Experimental efflux studies suggested that the anion transmembrane transport activity is dependent on the receptors′ lipophilicity and hydrogen bonding ability. Moreover, LUV based assays indicated that anion efflux occurs mainly through an uniport mechanism. Further MD simulations showed that anion transport is highly dependent on the orientation and interactions of the receptors at the water/lipid interface.
Publisher: MDPI AG
Date: 11-09-2023
DOI: 10.3390/SU151813583
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8CP02576B
Abstract: The anion carrier mechanism promoted by squaramide-based molecules has been elucidated by molecular dynamics and chloride efflux studies.
Publisher: Triveni Enterprises
Date: 30-09-2020
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3SC51023A
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8SC05155K
Abstract: A series of fluorinated tripodal tris-thioureas function as highly active anion transporters across lipid bilayers and cell membranes.
Publisher: Springer Science and Business Media LLC
Date: 30-01-2017
DOI: 10.1038/NCHEM.2706
Publisher: Royal Society of Chemistry (RSC)
Date: 2012
DOI: 10.1039/C2SC20041D
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C3SM52140K
Abstract: The interaction of six tripodal synthetic chloride transmembrane transporters with a POPC bilayer was investigated by means of molecular dynamics simulations using the general Amber force field (GAFF) for the transporters and the LIPID11 force field for phospholipids. These transporters are structurally simple molecules, based on the tris(2-aminoethyl)amine scaffold, containing three thiourea binding units coupled with three n-butyl (1), phenyl (2), fluorophenyl (3), pentafluorophenyl (4), trifluoromethylphenyl (5), or bis(trifluoromethyl)phenyl (6) substituents. The passive diffusion of 1-6⊃ Cl(-) was evaluated with the complexes initially positioned either in the water phase or inside the bilayer. In the first scenario the chloride is released in the water solution before the synthetic molecules achieve the water-lipid interface and permeate the membrane. In the latter one, only when the chloride complex reaches the interface is the anion released to the water phase, with the transporter losing the initial ggg tripodal shape. Independently of the transporter used in the membrane system, the bilayer structure is preserved and the synthetic molecules interact with the POPC molecules at the phosphate headgroup level, via N-H···O hydrogen bonds. Overall, the molecular dynamics simulations' results indicate that the small tripodal molecules in this series have a low impact on the bilayer and are able to diffuse with chloride inside the lipid environment. Indeed, these are essential conditions for these molecules to promote the transmembrane transport as anion carriers, in agreement with experimental efflux data.
Publisher: Wiley
Date: 27-12-2019
Abstract: The anion-binding and transport properties of an extensive library of thiophene-based molecules are reported. Seventeen bis-urea positional isomers, with different binding conformations and lipophilicities, have been synthesized by appending α- or β-thiophene or α-, β-, or γ-benzo[b]thiophene moieties to an ortho-phenylenediamine central core, yielding six subsets of positional isomers. Through
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C4OB00801D
Abstract: A [2]rotaxane incorporating the novel 3-amido-phenyl-triazolium motif exhibits unusually high selectivity for halide anions over larger more basic oxoanions. Computational studies offer insight into this selectivity preference.
Publisher: Royal Society of Chemistry (RSC)
Date: 2014
DOI: 10.1039/C3OB41522H
No related grants have been discovered for Igor Marques.