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Current Topics in Medicinal Chemistry


ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Review Article

Structure-based Methods for Binding Mode and Binding Affinity Prediction for Peptide-MHC Complexes

Author(s): Dinler A. Antunes*, Jayvee R. Abella, Didier Devaurs, Maurício M. Rigo and Lydia E. Kavraki*

Volume 18, Issue 26, 2018

Page: [2239 - 2255] Pages: 17

DOI: 10.2174/1568026619666181224101744

Price: $65


Understanding the mechanisms involved in the activation of an immune response is essential to many fields in human health, including vaccine development and personalized cancer immunotherapy. A central step in the activation of the adaptive immune response is the recognition, by T-cell lymphocytes, of peptides displayed by a special type of receptor known as Major Histocompatibility Complex (MHC). Considering the key role of MHC receptors in T-cell activation, the computational prediction of peptide binding to MHC has been an important goal for many immunological applications. Sequence- based methods have become the gold standard for peptide-MHC binding affinity prediction, but structure-based methods are expected to provide more general predictions (i.e., predictions applicable to all types of MHC receptors). In addition, structural modeling of peptide-MHC complexes has the potential to uncover yet unknown drivers of T-cell activation, thus allowing for the development of better and safer therapies. In this review, we discuss the use of computational methods for the structural modeling of peptide-MHC complexes (i.e., binding mode prediction) and for the structure-based prediction of binding affinity.

Keywords: T-cell activation, Binding affinity prediction, Binding mode prediction, Immunogenicity, Molecular docking, Peptide- MHC complexes.

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