Towards peptide vaccines against Zika virus: Immunoinformatics combined with molecular dynamics simulations to predict antigenic epitopes of Zika viral proteins

A1 Journal article (refereed)

Internal Authors/Editors

Publication Details

List of Authors: Mirza MU, Rafique S, Ali A, Munir M, Ikram N, Manan A, Salo-Ahen OMH, Idrees M
Publisher: Nature Publishing Group
Publication year: 2016
Journal: Scientific Reports
Journal acronym: Sci. Rep.
Volume number: 6
Start page: 1
End page: 17
eISSN: 2045-2322


The recent outbreak of Zika virus (ZIKV) infection in Brazil has developed to a global health concern due to its likely association with birth defects (primary microcephaly) and neurological complications. Consequently, there is an urgent need to develop a vaccine to prevent or a medicine to treat the infection. In this study, immunoinformatics approach was employed to predict antigenic epitopes of Zika viral proteins to aid in development of a peptide vaccine against ZIKV. Both linear and conformational B-cell epitopes as well as cytotoxic T-lymphocyte (CTL) epitopes were predicted for ZIKV Envelope (E), NS3 and NS5 proteins. We further investigated the binding interactions of altogether 15 antigenic CTL epitopes with three class I major histocompatibility complex (MHC I) proteins after docking the peptides to the binding groove of the MHC I proteins. The stability of the resulting peptide-MHC I complexes was further studied by molecular dynamics simulations. The simulation results highlight the limits of rigid-body docking methods. Some of the antigenic epitopes predicted and analyzed in this work might present a preliminary set of peptides for future vaccine development against ZIKV.


bioinformatics, epitope prediction, immunoinformatics, peptide vaccine, Zika virus

Last updated on 2020-02-04 at 08:12