Immunoinformatics and molecular dynamics approaches: Next generation vaccine design against West Nile virus

PLoS One. 2021 Jun 17;16(6):e0253393. doi: 10.1371/journal.pone.0253393. eCollection 2021.

Abstract

West Nile Virus (WNV) is a life threatening flavivirus that causes significant morbidity and mortality worldwide. No preventive therapeutics including vaccines against WNV are available for human use. In this study, immunoinformatics approach was performed to design a multi epitope-based subunit vaccine against this deadly pathogen. Human (HLA) and Mice (H-2) allele specific potential T-cell and B-cell epitopes were shortlisted through a stringent procedure. Molecular docking showed selected epitopes that have stronger binding affinity with human TLR-4. Molecular dynamics simulation confirmed the stable nature of the docked complex. Furthermore, in silico cloning analysis ensures efficient expression of desired gene in the microbial system. Interestingly, previous studies showed that two of our selected epitopes have strong immune response against WNV. Therefore, selected epitopes could be strong vaccine candidates to prevent WNV infections in human. However, further in vitro and in vivo investigations could be strengthening the validation of the vaccine candidate against WNV.

MeSH terms

  • Animals
  • Drug Design
  • Epitopes, T-Lymphocyte / immunology*
  • Humans
  • Mice
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation*
  • Vaccines*
  • West Nile Fever / prevention & control*
  • West Nile virus / immunology*

Substances

  • Epitopes, T-Lymphocyte
  • Vaccines

Grants and funding

The author(s) received no specific funding for this work.