Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 31, Issue 1, Pages 21-28Publisher
SPRINGER
DOI: 10.1007/s10822-016-9925-0
Keywords
Host-guest chemistry; Cavitand; Hydrophobic effect
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Funding
- National Institutes of Health [GM 098141]
- Louisiana Board of Regents enhancement grant [LEQSF-(2002-03)-ENH-TR-67]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1507344] Funding Source: National Science Foundation
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In participation of the fifth statistical assessment of modeling of proteins and ligands (SAMPL5), the strength of association of six guests (3-8) to two hosts (1 and 2) were measured by H-1 NMR and ITC. Each host possessed a unique and well-defined binding pocket, whilst the wide array of amphiphilic guests possessed binding moieties that included: a terminal alkyne, nitro-arene, alkyl halide and cyano-arene groups. Solubilizing head groups for the guests included both positively charged trimethylammonium and negatively charged carboxylate functionality. Measured association constants (K (a) ) covered five orders of magnitude, ranging from 56 M-1 for guest 6 binding with host 2 up to 7.43 x 10(6) M-1 for guest 6 binding to host 1.
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