Computer simulation of the Receptor-Ligand Interactions of Mannose Receptor CD206 in Comparison with the Lectin Concanavalin A Model.

ABSTRACT: Computer modeling of complexation of mono- and oligosaccharide ligands with the main (fourth) carbohydrate-binding domain of the mannose receptor CD206 (CRD4), as well as with the model receptor concanavalin A (ConA), was carried out for the first time, using methods of molecular dynamics and neural network analysis. ConA was shown to be a relevant model of CD206 (CRD4) due to similarity of the structural organization of the binding sites and high correlation of the values of free energies of complexation between the literature data and computer modeling (r > 0.9). Role of the main factors affecting affinity of the ligand-receptor interactions is discussed: the number and nature of carbohydrate residues, presence of Me-group in the O1 position, type of the glycoside bond in dimannose. Comp

SUBMITTER: Zlotnikov ID 

PROVIDER: S-EPMC8769089 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature