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Thermodynamic aspects of hydrophobicity and biological QSAR

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Abstract

A protein contains a large amount of water molecules, and the nature of the interactions of the water molecules with a protein play an important role in the thermodynamics of the ligand binding process. In this paper, thermodynamic aspects of drug-receptor interactions, enthalpy-entropy compensation or reinforcement, hydrophobicity, and biological 2D- and 3D-QSAR are discussed. Comparisons of the thermodynamic QSAR of phenyl esters of N-benzoyl L-alanine in phosphate buffer and pentanol provide useful insight for the ligand-enzyme interactions.

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  1. Department of Structural Biology, Division of Advanced Technology, Abbott Laboratories, 100 Abbott Park Road, Abbott Park, IL, 60061-6100, USA

    Ki H. Kim

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  1. Ki H. Kim
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Kim, K.H. Thermodynamic aspects of hydrophobicity and biological QSAR. J Comput Aided Mol Des 15, 367–380 (2001). https://doi.org/10.1023/A:1011163527770

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