ChemInform Abstract: Molecular Docking of Carbohydrate Ligands to Antibodies: Structural Validation Against Crystal Structures

Cell surface glycoproteins play vital roles in cellular homeostasis and disease. Antibody recognition of glycosylation on different cells and pathogens is critically important for immune surveillance. Conversely, adverse immune reactions resulting from antibody−carbohydrate interactions have been implicated in the development of autoimmune diseases and impact areas such as xenotransplantation and cancer treatment. Understanding the nature of antibody−carbohydrate interactions and the method by which saccharides fit into antibody binding sites is important in understanding the recognition process. In silico techniques offer attractive alternatives to experimental methods (X-ray crystallography and NMR) for the study of antibody−carbohydrate complexes. In particular, molecular docking provides information about protein−ligand interactions in systems that are difficult to study with experimental techniques. Before molecular docking can be used to investigate antibody−carbohydrate complexes, validation of an ...