News
Medicinal Chemistry on the cover of JACS
The winner of the AIMMS PhD Award, Ewald Edink, of the group of Medicinal Chemistry, published the results in JACS: de Esch and co-workers J. Am. Chem. Soc. 2011, 133, p5163-5622
Two AIMMS groups (Medicinal Chemistry and Molecular Neurobiology) and researchers of the NKI are involved in this project.
Ewald Edink, Prakash Rucktooa, Kim Retra, Atilla Akdemir, Tariq Nahar, Obbe Zuiderveld, René van Elk, Elwin Janssen, Pim van Nierop, Jacqueline van Muijlwijk-Koezen, August B. Smit, Titia K. Sixma, Rob Leurs, and Iwan J. P. de Esch
Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis
J. Am. Chem. Soc.2011, 133, p5163-5622
This study shows a successfully optimized fragment by growing into a ligand-inducible subpocket of the binding site of acetylcholine-binding protein (AChBP). The study combines different techniques to follow the thermodynamic features during the optimization process but also uses site-directed mutagenesis. The publication illustrates that thermodynamic analysis provides valuable information on ligand binding modes and is complementary to affinity data when guiding rational structure- and fragment-based discovery approaches.
Read the full article at http://pubs.acs.org/doi/abs/10.1021/ja110571r
