title: Computational study on the interactions and orientation of monoclonal human immunoglobulin G on a polystyrene surface.
abstract: Having a theoretical understanding of the orientation of immunoglobulin on an immobilized solid surface is important in biomedical pathogen-detecting systems and cellular analysis. Despite the stable adsorption of immunoglobulin on a polystyrene (PS) surface that has been applied in many kinds of immunoassays, there are many uncertainties in antibody-based clinical and biological experimental methods. To understand the binding mechanism and physicochemical interactions between immunoglobulin and the PS surface at the atomic level, we investigated the binding behavior and interactions of the monoclonal immunoglobulin G (IgG) on the PS surface using the computational method. In our docking simulation with the different arrangement of translational and rotational orientation of IgG onto the PS surface, three typical orientation patterns of the immunoglobulin G on the PS surface were found. We precisely analyzed these orientation patterns and clarified how the immunoglobulin G interacts with the PS surface at atomic scale in the beginning of the adsorption process. Major driving forces for the adsorption of IgG onto the PS surface come from serine (Ser), aspartic acid (Asp), and glutamic acid (Glu) residues.
authors.affiliation: Center for Nanoscience and Nanotechnology and Department of Chemical Technology, School of Chemistry and Chemical Engineering, National University of Mongolia, Ulaanbaatar, Mongolia. javkhlantugs@num.edu.mn
authors.forename: Namsrai
authors.initials: N
authors.lastname: Javkhlantugs
authors.forename: Hexig
authors.initials: H
authors.lastname: Bayar
authors.forename: Chimed
authors.initials: C
authors.lastname: Ganzorig
authors.forename: Kazuyoshi
authors.initials: K
authors.lastname: Ueda
mesh_terms: D000327:Adsorption; D000596:Amino Acids / Q000737:chemistry; D000911:Antibodies, Monoclonal / Q000737:chemistry / Q000378:metabolism; D006801:Humans; D007140:Immunoglobulin Fab Fragments / Q000737:chemistry / Q000378:metabolism; D007141:Immunoglobulin Fc Fragments / Q000737:chemistry / Q000378:metabolism; D007074:Immunoglobulin G / Q000737:chemistry / Q000378:metabolism; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D036103:Nanotechnology / Q000295:instrumentation / Q000379:methods; D011137:Polystyrenes / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding
chemical_list: D000596:Amino Acids; D000911:Antibodies, Monoclonal; D007140:Immunoglobulin Fab Fragments; D007141:Immunoglobulin Fc Fragments; D007074:Immunoglobulin G; D011137:Polystyrenes
keywords: IgG; bionano interface; immunoassay; physical adsorption; polystyrene; simulation