As part of the fourth statistical assessment of modeling of proteins and ligands (sampl.eyesopen.com) prediction challenge, the strength of association of nine guests (1-9) binding to octa-acid host was determined by a combination of 1H NMR and isothermal titration calorimetry. Association constants in sodium tetraborate buffered (pH 9.2) aqueous solution ranged from 5.39 × 102 M-1 in the case of benzoate 1, up to 3.82 × 105 M-1 for trans-4-methylcyclohexanoate 7. Overall, the free energy difference between the free energies of complexation of these weakest and strongest binding guests was ΔΔG° = 3.88 kcal mol-1. Based on a multitude of previous studies, the anticipated order of strength of binding was close to that which was actually obtained. However, the binding of guest 3 (4-ethylbenzoate) was considerably stronger than initially estimated. © 2013 Springer Science+Business Media.
CITATION STYLE
Gibb, C. L. D., & Gibb, B. C. (2014). Binding of cyclic carboxylates to octa-acid deep-cavity cavitand. Journal of Computer-Aided Molecular Design, 28(4), 319–325. https://doi.org/10.1007/s10822-013-9690-2
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