Multi-epitope chimeric vaccine design against emerging Monkeypox virus via reverse vaccinology techniques- a bioinformatics and immunoinformatics approach

Sara Aiman; Yahya Alhamhoom; Fawad Ali; Noor Rahman; Luca Rastrelli; Asifullah Khan; Qurat Ul Ain Farooq; Abbas Ahmed; Asif Khan; Chunhua Li

doi:10.3389/fimmu.2022.985450

Multi-epitope chimeric vaccine design against emerging Monkeypox virus via reverse vaccinology techniques- a bioinformatics and immunoinformatics approach

Front Immunol. 2022 Aug 25:13:985450. doi: 10.3389/fimmu.2022.985450. eCollection 2022.

Authors

Sara Aiman¹, Yahya Alhamhoom², Fawad Ali³, Noor Rahman⁴, Luca Rastrelli⁵, Asifullah Khan⁴, Qurat Ul Ain Farooq¹, Abbas Ahmed⁶, Asif Khan⁷, Chunhua Li¹

Affiliations

¹ Faculty of Environmental and Life Sciences, Beijing University of Technology, Beijing, China.
² Department of Pharmaceutics, College of Pharmacy, King Khalid University, Abha, Saudi Arabia.
³ Department of Biochemistry, Hazara University, Mansehra, Pakistan.
⁴ Department of Biochemistry, Abdul Wali Khan University Mardan, Mardan, KP, Pakistan.
⁵ Dipartimento di Farmacia, University of Salerno, Via Giovanni Paolo II, Fisciano, SA, Italy.
⁶ Department of Biotechnology, Abdul Wali Khan University Mardan, Mardan, Pakistan.
⁷ Education department, Qurtaba University of Science and Information Technology (QUSIT) Peshawar, Peshawar, Pakistan.

Abstract

The emerging monkeypox virus (MPXV) is a zoonotic orthopoxvirus that causes infections in humans similar to smallpox. Since May 2022, cases of monkeypox (MPX) have been increasingly reported by the World Health Organization (WHO) worldwide. Currently, there are no clinically validated treatments for MPX infections. In this study, an immunoinformatics approach was used to identify potential vaccine targets against MPXV. A total of 190 MPXV-2022 proteins were retrieved from the ViPR database and subjected to various analyses including antigenicity, allergenicity, toxicity, solubility, IFN-γ, and virulence. Three outer membrane and extracellular proteins were selected based on their respective parameters to predict B-cell and T-cell epitopes. The epitopes are conserved among different strains of MPXV and the population coverage is 100% worldwide, which will provide broader protection against various strains of the virus globally. Nine overlapping MHC-I, MHC-II, and B-cell epitopes were selected to design multi-epitope vaccine constructs linked with suitable linkers in combination with different adjuvants to enhance the immune responses of the vaccine constructs. Molecular modeling and structural validation ensured high-quality 3D structures of vaccine constructs. Based on various immunological and physiochemical properties and docking scores, MPXV-V2 was selected for further investigation. In silico cloning revealed a high level of gene expression for the MPXV-V2 vaccine within the bacterial expression system. Immune and MD simulations confirmed the molecular stability of the MPXV-V2 construct, with high immune responses within the host cell. These results may aid in the development of experimental vaccines against MPXV with increased potency and improved safety.

Keywords: immune simulation; molecular dynamic simulation; monkeypox virus; multi-epitope vaccine construct; reverse vaccinology; vaccine candidates.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computational Biology / methods
Epitopes, B-Lymphocyte
Humans
Monkeypox virus
Vaccines*
Vaccinology* / methods
Viral Proteins / genetics

Substances

Epitopes, B-Lymphocyte
Vaccines
Viral Proteins