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1. Entropic contribution to the linking coefficient in fragment based drug design: a case study.

Author

Borsi V, Calderone V, Fragai M, Luchinat C, and Sarti N

Subjects
Calorimetry, Catalytic Domain, Crystallography, X-Ray, Ligands, Magnetic Resonance Spectroscopy, Models, Molecular, Protein Binding, Drug Design, Entropy, Hydroxamic Acids chemistry, Matrix Metalloproteinase 12 chemistry, Matrix Metalloproteinase Inhibitors, Sulfonamides chemistry
Abstract

For several drug leads obtained by tethering weak binding ligands, the dissociation constant is smaller than the product of those of the individual fragments by a factor named the linking coefficient, E. This favorable contribution is attributed to the entropic gain that is realized when two weak binding ligands are tethered. Here we show a case study where the linking coefficient is strikingly small (E = 2.1 x 10(-3) M(-1)) and its totally entropic nature is demonstrated.

Published
2010
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