NDLI: Enthalpy–entropy compensation: the role of solvation

Content Provider	Springer Nature Link
Author	Dragan, Anatoliy I. Read, Christopher M. Crane Robinson, Colyn
Copyright Year	2016
Abstract	Structural modifications to interacting systems frequently lead to changes in both the enthalpy (heat) and entropy of the process that compensate each other, so that the Gibbs free energy is little changed: a major barrier to the development of lead compounds in drug discovery. The conventional explanation for such enthalpy–entropy compensation (EEC) is that tighter contacts lead to a more negative enthalpy but increased molecular constraints, i.e., a compensating conformational entropy reduction. Changes in solvation can also contribute to EEC but this contribution is infrequently discussed. We review long-established and recent cases of EEC and conclude that the large fluctuations in enthalpy and entropy observed are too great to be a result of only conformational changes and must result, to a considerable degree, from variations in the amounts of water immobilized or released on forming complexes. Two systems exhibiting EEC show a correlation between calorimetric entropies and local mobilities, interpreted to mean conformational control of the binding entropy/free energy. However, a substantial contribution from solvation gives the same effect, as a consequence of a structural link between the amount of bound water and the protein flexibility. Only by assuming substantial changes in solvation—an intrinsically compensatory process—can a more complete understanding of EEC be obtained. Faced with such large, and compensating, changes in the enthalpies and entropies of binding, the best approach to engineering elevated affinities must be through the addition of ionic links, as they generate increased entropy without affecting the enthalpy.
Starting Page	301
Ending Page	308
Page Count	8
File Format	PDF
ISSN	01757571
Journal	European Biophysics Journal
Volume Number	46
Issue Number	4
e-ISSN	14321017
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-10-28
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Enthalpy–entropy compensation (EEC) Solvation water Hydration Proteins DNA Biochemistry Biological and Medical Physics, Biophysics Cell Biology Neurobiology Membrane Biology Nanotechnology
Content Type	Text
Resource Type	Article
Subject	Medicine Biophysics

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