J. Med. Chem

Influence of Neighboring Groups on the Thermodynamics of Hydrophobic Binding: An Added Complex Facet to the Hydrophobic Effect

NN Nasief, D Hangauer

Index: Nasief, Nader N.; Hangauer, David Journal of Medicinal Chemistry, 2014 , vol. 57, # 6 p. 2315 - 2333

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Citation Number: 8

Abstract

ABSTRACT: The thermodynamic consequences of systematic modifications in a ligand side chain that binds in a shallow hydrophobic pocket, in the presence and absence of a neighboring ligand carboxylate group, were evaluated using isothermal titration calorimetry (ITC). Data revealed that the carboxylate significantly changes the relative thermodynamic signatures of these modifications, likely via altering the H-bonding/organization status of ...