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Immunoinformatics based prediction of recombinant multi-epitope vaccine for the control and prevention of SARS-CoV-2

ABSTRACT: The emergence of SARS-CoV-2 has been reported during December 2019, in the city of Wuhan, China. The transmission of this virus via human to human interaction has already been described. The novel virus has become pandemic and declared as a comprehensive emergency worldwide by World Health Organization due to its exponential spread within and outside China. There is a need of time to create a therapeutic agent and a vaccine to cure and control this lethal SARS-CoV-2. Conventionally, the vaccine development process is time taking, tiresome and requires more economical inputs with manpower. However, bioinformatics offers a key solution to compute the possibilities. The present study focuses on the utilization of bioinformatics platforms to forecast B and T cell epitopes that belong to SARS-CoV-2 spike glycoprotein. The protein is thought to have an involvement in triggering of momentous immune response. NCBI database was explored to collect the surface glycoprotein sequence and was analyzed to determine the immunogenic epitopes. This prediction analysis was carried out using IEDB web based server and the prediction of protein structure was done by homology modeling approach. This study resulted in prediction of 5T cell and 13B cell epitopes. Moreover, GPGPG linker was used to make these predicted epitopes a single peptide prior to further analysis. Afterwards, a 3D model of the final vaccine peptide was constructed, and the structure quality of the final construct was checked by Ramachandran Plot analysis and ProSA-web. Moreover, docking analysis highlighted three interactions of epitope against HLA-B7 including Lys 178, Gol 303 and Thr 31 residues. In conclusion, the predicted multi epitope peptide can be suggested as therapeutic or prophylactic candidate vaccine against SARS-CoV-2 after further confirmation by immunological assays.

SUBMITTER: Rasheed M

PROVIDER: S-EPMC7849527 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Introduction: The current incidence of the novel coronavirus disease has shown only small reductions of cases and has become a major public health challenge. Development of effective vaccines against the virus is still being encouraged such as multi-epitope vaccines designed from the components of SARS-CoV-2 including its spike, nucleocapsid and ORF1a proteins. Since the addition of adjuvants including HABA protein and L7/L12 ribosomal are considered helpful to increase the effectiveness of the designed vaccine, we proposed to design multiepitope vaccines by two different adjuvants. Methods: We used the IEDB server to predict BCL and TCL epitopes that were characterized using online tools including VaxiJen, AllPred and IL-10 Prediction. The selected epitopes were further constructed into multiepitope vaccines. We also added two different adjuvants to the vaccine components in order to increase the effectiveness of the vaccines. The 3D-structured vaccines were built using trRosetta. They were further docked with different Toll-like-receptors (TLR 3, 4 and 8) and the entry receptor of SARS-CoV-2, ACE2 using ClusPro, PatchDock and refined by FireDock. All structures were visualized by USCF Chimera and PyMOL. Results: In this study, we succeeded in designing two different candidate vaccines by the addition of HABA protein and L7/L12 ribosomal as adjuvants. The two vaccines were almost equally good in terms of their physicochemical properties and characteristics. Likewise, their strong interactions with TLR3 4, 8 and ACE2 show the lowest energy level of both was estimated at more than -1,000. Interactions of vaccines with ACE2 and TLRs are essential for activation of immune responses and production of antibodies. Conclusion: The two designed and constructed multiepitope vaccine have good characteristics and may have the potential to activate humoral and cellular immune responses against SARS-CoV-2. Further research is worth considering to confirm the findings of this study.

Project description:BackgroundThe novel coronavirus (SARS-CoV-2) caused lethal infections worldwide during an unprecedented pandemic. Identification of the candidate viral epitopes is the first step in the design of vaccines against the viral infection. Several immunoinformatic approaches were employed to identify the SARS-CoV-2 epitopes that bind specifically with the major histocompatibility molecules class I (MHC-I). We utilized immunoinformatic tools to analyze the whole viral protein sequences, to identify the SARS-CoV-2 epitopes responsible for binding to the most frequent human leukocyte antigen (HLA) alleles in the Egyptian population. These alleles were also found with high frequency in other populations worldwide.ResultsMolecular docking approach showed that using the co-crystallized MHC-I and T cell receptor (TCR) instead of using MHC-I structure only, significantly enhanced docking scores and stabilized the conformation, as well as the binding affinity of the identified SARS-CoV-2 epitopes. Our approach directly predicts 7 potential vaccine subunits from the available SARS-CoV-2 spike and ORF1ab protein sequence. This prediction has been confirmed by published experimentally validated and in silico predicted spike epitope. On the other hand, we predicted novel epitopes (RDLPQGFSA and FCLEASFNY) showing high docking scores and antigenicity response with both MHC-I and TCR. Moreover, antigenicity, allergenicity, toxicity, and physicochemical properties of the predicted SARS-CoV-2 epitopes were evaluated via state-of-the-art bioinformatic approaches, showing high efficacy of the proposed epitopes as a vaccine candidate.ConclusionOur predicted SARS-CoV-2 epitopes can facilitate vaccine development to enhance the immunogenicity against SARS-CoV-2 and provide supportive data for further experimental validation. Our proposed molecular docking approach of exploiting both MHC and TCR structures can be used to identify potential epitopes for most microbial pathogens, provided the crystal structure of MHC co-crystallized with TCR.

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Immunoinformatics based prediction of recombinant multi-epitope vaccine for the control and prevention of SARS-CoV-2

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