Immunoinformatics-Aided Design of a Peptide Based Multiepitope Vaccine Targeting Glycoproteins and Membrane Proteins against Monkeypox Virus

Nahid Akhtar, Vikas Kaushik, Ravneet Kaur Grewal, Atif Khurshid Wani, Chonticha Suwattanasophon, Kiattawee Choowongkomon, Romina Oliva, Abdul Rajjak Shaikh, Luigi Cavallo, Mohit Chawla

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


Monkeypox is a self-limiting zoonotic viral disease and causes smallpox-like symptoms. The disease has a case fatality ratio of 3–6% and, recently, a multi-country outbreak of the disease has occurred. The currently available vaccines that have provided immunization against monkeypox are classified as live attenuated vaccinia virus-based vaccines, which pose challenges of safety and efficacy in chronic infections. In this study, we have used an immunoinformatics-aided design of a multi-epitope vaccine (MEV) candidate by targeting monkeypox virus (MPXV) glycoproteins and membrane proteins. From these proteins, seven epitopes (two T-helper cell epitopes, four T-cytotoxic cell epitopes and one linear B cell epitopes) were finally selected and predicted as antigenic, non-allergic, interferon-γ activating and non-toxic. These epitopes were linked to adjuvants to design a non-allergic and antigenic candidate MPXV-MEV. Further, molecular docking and molecular dynamics simulations predicted stable interactions between predicted MEV and human receptor TLR5. Finally, the immune-simulation analysis showed that the candidate MPXV-MEV could elicit a human immune response. The results obtained from these in silico experiments are promising but require further validation through additional in vivo experiments.
Original languageEnglish (US)
Pages (from-to)2374
Issue number11
StatePublished - Oct 27 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-11-02
Acknowledgements: The research carried out was supported by King Abdullah University of Science and Technology: BAS funding to L.C. R.O. would like to thank MIUR-FFABR “Fondo per il Finanziamento Attività Base di Ricerca” for funding. L.C. and M.C. acknowledge the KAUST Core Labs and Supercomputing Laboratory for providing computational resources on the HPC platform Shaheen II. Team members from STEMskills Research and Education Lab Private Limited are acknowledged for the critical reading of manuscript and computational support. Further, this work is also financial supported by the Office of the Ministry of Higher Education, Science, Research and Innovation; and the Thailand Science Research and Innovation through the Kasetsart University Reinventing University Program 2022.

ASJC Scopus subject areas

  • Virology
  • Infectious Diseases


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