title: Rational design of novel glycomimetics: inhibitors of concanavalin A.
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.
authors.affiliation: Department of Chemistry, 250 Forest Dr., Georgia Southern University, Statesboro, GA 30460-8064, USA. kwelch@georgiasouthern.edu
authors.forename: Karen T
authors.initials: KT
authors.lastname: Welch
authors.forename: Trent A
authors.initials: TA
authors.lastname: Turner
authors.forename: Callie E
authors.initials: CE
authors.lastname: Preast
mesh_terms: D020816:Amino Acid Motifs; D001665:Binding Sites; D002236:Carbohydrate Conformation; D020134:Catalytic Domain; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D003208:Concanavalin A / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D018360:Crystallography, X-Ray / Q000379:methods; D015195:Drug Design; D007887:Fabaceae / Q000378:metabolism; D020128:Inhibitory Concentration 50; D037102:Lectins / Q000737:chemistry; D008766:Methylmannosides / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D011485:Protein Binding
chemical_list: D037102:Lectins; D008766:Methylmannosides; D003208:Concanavalin A; C008466:methylmannoside