Docking of Selected Natural Polyphenols to ARF Activated A1 Subunit of Cholera Toxin

Natural products containing polyphenols are traditional drugs to treat diarrheal diseases such as cholera. One of the suggested mechanisms of action of these compounds is inhibition of ADP-ribosylation induced by cholera toxin. In this study we used docking methods to explore the ability of polyphenols to bind to the binding site for NAD+ of the CTA(1):ARF(6)-GTP complex (Science 2005, 309, 1093). Docking results show that catechins may enter into the binding site of CTA(1). Epigallocatechin gallate, theaflavin-3,3'-digallate, 1,2,3,6-tetra-O-galloyl-D-glucose are the best binders among studied compounds.