Journal
TETRAHEDRON
Volume 68, Issue 2, Pages 670-680Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tet.2011.10.090
Keywords
Macrocycles; Azacalixarenes; Anion recognition; Carboxylate anions; Molecular dynamics
Categories
Funding
- FCT-Fundacao para a Ciencia e a Tecnologia [PTDC/QUI/68582/2006, SERH/BD/32487/2006, SFRH/BD/66789/2009]
- National NMR [REDE/1517/RMN/2005, REDE/1501/REM/2005)]
- POCI (FEDER)
- Fundação para a Ciência e a Tecnologia [SFRH/BD/66789/2009, PTDC/QUI/68582/2006] Funding Source: FCT
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The binding affinities of three new tetraaza[2]arene[2]triazine based macrocycles anchoring one (AC1A) and two (AC2A and Me(4)AC2A) t-alanine amino acid units for five aromatic carboxylate anions (bz(-), ph(2-), iph(2-), tph(2-) and btc(3-)) were investigated in DMSO-d(6). H-1 NMR titrations revealed that the AC1A and AC2A receptors exhibit comparable anion affinities, suggesting that the two t-alanine binding units in AC2A are not simultaneously involved in the anion recognition as indicated by molecular dynamics simulations carried out for selected AC1A and AC2A associations using the AMBER force field (GAFF). New force field parameters were developed in order to mimic the structural singularity derived from the N-H macrocyclic bridges. (C) 2011 Elsevier Ltd. All rights reserved.
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