Computational modelling - an approach to the development of blood grouping reagents

Expert Rev Hematol. 2021 Mar 24. doi: 10.1080/17474086.2021.1908119. Online ahead of print.ABSTRACTBlood group antigens are defined by an immune response that generates antibodies against a red blood cell molecule. Antibodies against these antigens can be associated with haemolytic transfusion reactions. However, difficulties can arise when developing antibodies against antigens through the use of peptide sequences alone. Three-dimensional representations (models) of the molecular structure of antigen-bearing proteins can provide valuable insights into tertiary structures and their consequent antigenicity. This can be achieved through predictive computational modelling to produce both structural and molecular dynamics models of blood group proteins.Areas Covered: Authors discuss the use of molecular dynamic simulations on existing structures, as well as the use of computational modelling techniques in the development of protein models lacking pre-existing data. Lastly, the authors discuss the specific example of the use of computationally derived models of the MNS blood group system and its use in attempts to produce antibodies against MNS proteins. The NCBI PubMed Database was searched as well as Google Scholar (published in peer review journals judged by author discretion) across July 2020 - February 2021.Expert Opinion: Although in silico techniques have limitations, computer-based predictive models can inform the direction of research into blood group proteins. It is to b...
Source: Expert Review of Hematology - Category: Hematology Authors: Source Type: research