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Issue 1, 2015
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Evaluation of a focused virtual library of heterobifunctional ligands for Clostridium difficile toxins

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Abstract

A focused library of virtual heterobifunctional ligands was generated in silico and a set of ligands with recombined fragments was synthesized and evaluated for binding to Clostridium difficile toxins. The position of the trisaccharide fragment was used as a reference for filtering docked poses during virtual screening to match the trisaccharide ligand in a crystal structure. The peptoid, a diversity fragment probing the protein surface area adjacent to a known binding site, was generated by a multi-component Ugi reaction. Our approach combines modular fragment-based design with in silico screening of synthetically feasible compounds and lays the groundwork for future efforts in development of composite bifunctional ligands for large clostridial toxins.

Graphical abstract: Evaluation of a focused virtual library of heterobifunctional ligands for Clostridium difficile toxins

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Supplementary files

Article information


Submitted
28 Aug 2014
Accepted
17 Oct 2014
First published
21 Oct 2014

Org. Biomol. Chem., 2015,13, 283-298
Article type
Paper
Author version available

Evaluation of a focused virtual library of heterobifunctional ligands for Clostridium difficile toxins

C. A. Sanhueza, J. Cartmell, A. El-Hawiet, A. Szpacenko, E. N. Kitova, R. Daneshfar, J. S. Klassen, D. E. Lang, L. Eugenio, K. K.-S. Ng, P. I. Kitov and D. R. Bundle, Org. Biomol. Chem., 2015, 13, 283
DOI: 10.1039/C4OB01838A

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