Rational design of novel glycomimetics: inhibitors of concanavalin A.

Karen T Welch, Trent A Turner, Callie E Preast

Index: Bioorg. Med. Chem. Lett. 18 , 6573-5, (2008)

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Abstract

A virtual screening approach was used to identify new glycomimetics. The National Cancer Institute Diversity Set was docked into the carbohydrate binding site of the lectin concanavalin A (ConA). The resulting poses were analyzed and 19 molecules were tested for inhibition with an enzyme-linked lectin assay (ELLA). Eight of the 19 molecules inhibited ConA-carbohydrate binding. The two most potent inhibitors have IC(50) values that are an order of magnitude smaller than the monosaccharide methyl alpha-D-mannopyranoside.