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

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.