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Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study.

ABSTRACT: At present, novel Coronavirus (2019-nCoV, the causative agent of COVID-19) has caused worldwide social and economic disruption. The disturbing statistics of this infection promoted us to develop an effective vaccine candidate against the COVID-19. In this study, bioinformatics approaches were employed to design and introduce a novel multi-epitope vaccine against 2019-nCoV that can potentially trigger both CD4+ and CD8+ T-cell immune responses and investigated its biological activities by computational tools. Three known antigenic proteins (Nucleocapsid, ORF3a, and Membrane protein, hereafter called NOM) from the virus were selected and analyzed for prediction of the potential immunogenic B and T-cell epitopes and then validated using bioinformatics tools. Based on in silico analysis, we have constructed a multi-epitope vaccine candidate (NOM) with five rich-epitopes domain including highly scored T and B-cell epitopes. After predicting and evaluating of the third structure of the protein candidate, the best 3?D predicted model was applied for docking studies with Toll-like receptor 4 (TLR4) and HLA-A*11:01. In the next step, molecular dynamics (MD) simulation was used to evaluate the stability of the designed fusion protein with TLR4 and HLA-A*11:01 receptors. MD studies demonstrated that the NOM-TLR4 and NOM-HLA-A*11:01 docked models were stable during simulation time. In silico evaluation showed that the designed chimeric protein could simultaneously elicit humoral and cell-mediated immune responses. Communicated by Ramaswamy H. Sarma.

SUBMITTER: Enayatkhani M

PROVIDER: S-EPMC7196925 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study.

Enayatkhani Maryam M Hasaniazad Mehdi M Faezi Sobhan S Gouklani Hamed H Davoodian Parivash P Ahmadi Nahid N Einakian Mohammad Ali MA Karmostaji Afsaneh A Ahmadi Khadijeh K

Journal of biomolecular structure & dynamics 20200502 8

At present, novel Coronavirus (2019-nCoV, the causative agent of COVID-19) has caused worldwide social and economic disruption. The disturbing statistics of this infection promoted us to develop an effective vaccine candidate against the COVID-19. In this study, bioinformatics approaches were employed to design and introduce a novel multi-epitope vaccine against 2019-nCoV that can potentially trigger both CD4+ and CD8+ T-cell immune responses and investigated its bio ...[more]

PMID: 32295479

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Project description:Crimean-Congo hemorrhagic fever (CCHF) is a viral disease caused by the Crimean-Congo hemorrhagic fever virus (CCHFV) of the Nairovirus genus. CCHF has occurred endemically in several regions of Africa, Southern Europe, and Central and Southeast Asia, with a case fatality rate of 5 to 80%. The World health organization enlisted CCHF as one of the top prioritized diseases for research and development in emergency contexts that making it a public health concern as no effective vaccine is available till date. Therefore, the present study aims to develop an effective multi-epitope subunit vaccine using immunoinformatics and reverse vaccinology approach against this virus. The B-cell and T-cell epitopes were predicted from structural and non-structural proteins, and filtered by immunogenicity, allergenicity, toxicity, conservancy, and cross-reactivity. The computational analysis revealed that the epitopes could induce an adequate immune response and had strong associations with their respective human leukocyte antigen (HLA) alleles with 98.94% of total world population coverage. Finally, the vaccine with 427 amino acids was constructed by connecting 8 cytotoxic T-lymphocytes, 4 helper T-lymphocytes, and 10 B-cell epitopes with appropriate linkers and β-defensin as an adjuvant. The antigenicity, allergenicity, solubility, and physiochemical properties of the vaccine were evaluated, followed by structural modelling, refinement, and validation. In addition, molecular docking and molecular dynamic simulations revealed a robust binding affinity and stability of the vaccine-immune receptor complex. Moreover, the codons were optimized for its higher expression in Escherichia coli (E. coli) K12 strain followed by in silico cloning. The proposed subunit vaccine developed in this study could be a potential candidate against CCHFV. However, further experimental validation is required to ensure the immunogenicity and safety profile of the proposed vaccine for combating and eradicating CCHFV.Supplementary informationThe online version contains supplementary material available at 10.1007/s10989-022-10430-0.

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Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study.

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Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an <i>in silico</i> study.

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