In silico designing breast cancer peptide vaccine for binding to MHC class I and II: A molecular docking study.
Antigenic peptides or cancer peptide vaccines can be directly delivered to cancer patients to produce immunologic responses against cancer cells. Specifically, designed peptides can associate with Major Histocompatibility Complex (MHC) class I or II molecules on the cell surface of antigen presenting cells activating anti-tumor effector mechanisms by triggering helper T cell (Th) or cytotoxic T cells (CTL). In general, high binding to MHCs approximately correlates with in vivo immunogenicity. Consequently, a molecular docking technique was run on a library of novel discontinuous peptides predicted by PEPOP from Human epidermal growth factor receptor 2 (HER2 ECD) subdomain III. This technique is expected to improve the prediction accuracy in order to identify the best MHC class I and II binder peptides. Molecular docking analysis through GOLD identified the peptide 1412 as the best MHC binder peptide to both MHC class I and II molecules used in the study. The GOLD results predicted HLA-DR4, HLA-DP2 and TCR as the most often targeted receptors by the peptide 1412. These findings, based on bioinformatics analyses, can be exploited in further experimental analyses in vaccine design and cancer therapy to find possible proper approaches providing beneficial effects.
Applied Physiology Research Center, Cardiovascular Research Institute, Isfahan University of Medical Sciences, Isfahan, Iran. Electronic address: mahdavi@pharm.mui.ac.ir.
Manijeh
M
Mahdavi
CNRS UMR 5048-UM-INSERM U1054, Centre de Biochimie Structurale, 29, rue de Navacelles, 34090 Montpellier Cedex, France. Electronic address: violaine.moreau@cbs.cnrs.fr.
Violaine
V
Moreau
D000595:Amino Acid Sequence; D001943:Breast Neoplasms / Q000517:prevention & control*; D019496:Cancer Vaccines / Q000737:chemistry / Q000276:immunology / Q000627:therapeutic use*; D005260:Female; D015395:Histocompatibility Antigens Class I / Q000737:chemistry / Q000276:immunology*; D000949:Histocompatibility Antigens Class II / Q000737:chemistry / Q000276:immunology*; D006801:Humans; D008968:Molecular Conformation; D062105:Molecular Docking Simulation
D019496:Cancer Vaccines; D015395:Histocompatibility Antigens Class I; D000949:Histocompatibility Antigens Class II
Bioinformatics; Docking; HER2 receptor; MHC; Peptide vaccine