Design of a Focused Virtual Library to Explore Cholera Toxin B-site†

Črtomir Podlipnik^a,b,* and Anna Bernardi^b
a Faculty of Chemistry and Chemical Technology, University Ljubljana, Aškerčeva 6, 1000 Ljubljana, Slovenia
^b Dipartimento di Chimica Organica e Industriale, Universita’ degli Studi di Milano, Via Venezian 21,
  I-20131 Milano, Italy
E-mail: crtomir.podlipnik@siol.net

Abstract
A virtual library of cholera toxin (CT) inhibitors has been designed. The library consists of small molecules designed to act as decoys for the toxin’s GM1 binding site and thus to prevent binding of CT to the cell membranes of intestinal epithelial cells. Structures of known inhibitors have been taken from different sources and in addition new inhibitors have been developed using structure based molecular design. The information that we report here may help in further design of more effective and metabolically stable Cholera Toxin B-site inhibitor.

Keywords: Cholera toxin, GM1 gangloside, C-galactosides, virtual screening, molecular docking