Vaccinomics to design a multi-epitope-based vaccine against monkeypox virus using surface-associated proteins

Khan, Saifullah; Irfan, Muhammad; Hameed, Alaa R.; Ullah, Asad; Abideen, Syed Ainul; Ahmad, Sajjad; Haq, Mahboob Ul; Bakri, Youness El; Al-Harbi, Alhanouf I.; Ali, Muzzammil; Haleem, Abdul

doi:10.1080/07391102.2022.2158942

Cited by 16 publications

(9 citation statements)

References 47 publications

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“…The T cell epitope “ILFLMSQRY” was suggested as the best vaccine candidate in this study based on the antigenicity score, nonallergenic and nontoxic qualities. In our study, the antigenicity of the vaccine candidate was predicted by the VaxiJen 2.0 server to be 1.0469 which is significantly higher than the vaccine candidate studied by Khan et al [ 61 ] and Abdi et al [ 63 ]. Antigenic scores of the selected 3 epitopes for vaccine designing according to the in silico study of Khan et al [ 61 ] were reported to be 0.52, 0.56, and 0.76, respectively.…”

Section: Discussioncontrasting

confidence: 60%

“…In our study, the antigenicity of the vaccine candidate was predicted by the VaxiJen 2.0 server to be 1.0469 which is significantly higher than the vaccine candidate studied by Khan et al [ 61 ] and Abdi et al [ 63 ]. Antigenic scores of the selected 3 epitopes for vaccine designing according to the in silico study of Khan et al [ 61 ] were reported to be 0.52, 0.56, and 0.76, respectively. The constructed vaccine studied by Abdi et al [ 63 ] had an antigenicity score of 0.685.…”

Section: Discussioncontrasting

confidence: 60%

“…Following the epitope identification, an ideal T cell epitope was taken into consideration for designing the vaccine since it can produce long-lasting protection. Since only antigenic peptides can trigger the immune response in the host, predicting the antigenicity of all protein sequences is an important aspect of vaccine development [ 60 , 61 ]. Candidates for vaccines have to possess antigenic characteristics [ 62 ].…”

Section: Discussionmentioning

confidence: 99%

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Identification of B and T Cell Epitopes to Design an Epitope-Based Peptide Vaccine against the Cell Surface Binding Protein of Monkeypox Virus: An Immunoinformatics Study

Mazumder

Hasan

Fatema

et al. 2023

Journal of Immunology Research

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Background. Although the monkeypox virus-associated illness was previously confined to Africa, recently, it has started to spread across the globe and become a significant threat to human lives. Hence, this study was designed to identify the B and T cell epitopes and develop an epitope-based peptide vaccine against this virus’s cell surface binding protein through an in silico approach to combat monkeypox-associated diseases. Results. The analysis revealed that the cell surface binding protein of the monkeypox virus contains 30 B cell and 19 T cell epitopes within the given parameter. Among the T cell epitopes, epitope “ILFLMSQRY” was found to be one of the most potential peptide vaccine candidates. The docking analysis revealed an excellent binding affinity of this epitope with the human receptor HLA-B ∗ 15:01 with a very low binding energy (-7.5 kcal/mol). Conclusion. The outcome of this research will aid the development of a T cell epitope-based peptide vaccine, and the discovered B and T cell epitopes will facilitate the creation of other epitope and multi-epitope-based vaccines in the future. This research will also serve as a basis for further in vitro and in vivo analysis to develop a vaccine that is effective against the monkeypox virus.

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Section: Discussioncontrasting

confidence: 60%

Section: Discussioncontrasting

confidence: 60%

Section: Discussionmentioning

confidence: 99%

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Identification of B and T Cell Epitopes to Design an Epitope-Based Peptide Vaccine against the Cell Surface Binding Protein of Monkeypox Virus: An Immunoinformatics Study

Mazumder

Hasan

Fatema

et al. 2023

Journal of Immunology Research

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“…The flexibility provides structure adaption to the enzyme during the catalytic process, thereby creating enough room for compounds to attain stable energy. Next, the compact and relaxed 3D conformation of TgAPN2 was investigated using RoG [ 32 , 43 , 44 ]. This analysis is important to understand the compactness and relaxed nature of the enzyme in the presence of compounds during simulation.…”

Section: Resultsmentioning

confidence: 99%

Targeting Toxoplasma gondii ME49 TgAPN2: A Bioinformatics Approach for Antiparasitic Drug Discovery

Altharawi

2023

Molecules

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As fewer therapeutic options are available for treating toxoplasmosis, newer antiparasitic drugs that can block TgAPN2 M1 aminopeptidase are of significant value. Herein, we employed several computer-aided drug-design approaches with the objective of identifying drug molecules from the Asinex library with stable conformation and binding energy scores. By a structure-based virtual screening process, three molecules—LAS_52160953, LAS_51177972, and LAS_52506311—were identified as promising candidates, with binding affinity scores of −8.6 kcal/mol, −8.5 kcal/mol, and −8.3 kcal/mol, respectively. The compounds produced balanced interacting networks of hydrophilic and hydrophobic interactions, vital for holding the compounds at the docked cavity and stable binding conformation. The docked compound complexes with TgAPN2 were further subjected to molecular dynamic simulations that revealed mean RMSD for the LAS_52160953 complex of 1.45 Å), LAS_51177972 complex 1.02 Å, and LAS_52506311 complex 1.087 Å. Another round of binding free energy validation by MM-GBSA/MM-PBSA was done to confirm docking and simulation findings. The analysis predicted average MM-GBSA value of <−36 kcal/mol and <−35 kcal/mol by MM-PBSA. The compounds were further classified as appropriate candidates to be used as drug-like molecules and showed favorable pharmacokinetics. The shortlisted compounds showed promising biological potency against the TgAPN2 enzyme and may be used in experimental validation. They may also serve as parent structures to design novel derivatives with enhanced biological potency.

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“…[57][58][59][60][61][62][63] Of note, other recent advances in designing specific MPX vaccines by exploring modern vaccine development platforms and technologies comprise of developing newer, novel and next-generation vaccines, multipleepitope vaccine employing pan-genome and reverse vaccinology, multi-epitope and multivalent peptide-based vaccines approaches using molecular biology, bioinformatics, immunoinformatics, vaccinomics approaches, and formulating nucleic acid-based universal MPX vaccine candidates. [63][64][65][66][67][68][69][70][71][72][73][74][75] Such progresses in formulating novel MPX vaccines would certainly aid in countering MPX outbreaks and facilitate future preparedness plans.…”

Section: Human Studiesmentioning

confidence: 99%

Major Advances in Monkeypox Vaccine Research and Development – An Update

Chandran¹,

Nandanagopal²,

Gopan³

et al. 2022

J. Pure Appl. Microbiol.

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Monkeypox (MPX) is a zoonotic disease that is endemic to the western and central regions of Africa and it is caused by monkeypox virus (MPXV), which is classified as a member of the Poxviridae family, specifically the Chordopoxvirinae subfamily, and the Orthopoxvirus genus. The current multiregional outbreak of MPX, which started in May of 2022, has since swiftly spread across the globe and thus has been declared a global public health emergency by the World Health Organization (WHO). Protective immunity against MPXV can be achieved by administering a smallpox vaccination, as the two viruses share antigenic properties. Although smallpox was declared eradicated in 1980, the vaccine campaign was halted the following year, leaving the population with significantly less immunity than it had before. The potential for human-to-human transmission of MPXV has grown as a result. Due to the lack of a particular treatment for MPX infection, anti-viral medications initially designed for the smallpox virus are being employed. However, the prognosis for MPX may vary depending on factors like immunization history, pre-existing illnesses, and comorbidities, even though the majority of persons who develop MPX have a mild, self-limiting illness. Vaccines and antiviral drugs are being researched as potential responses to the latest 2022 MPX epidemic. The first-generation smallpox vaccinations maintained in national stockpiles of several countries are not recommended due to not meeting the current safety and manufacturing criteria, as stated by the WHO. Newer, safer (second- and third-generation) smallpox vaccines, such as JYNNEOSTM, which has been licensed for the prevention of MPX, are indicated as potentially useful in the interim guideline. Studies on vaccines and antiviral drugs are still being investigated as possible remedies to the recent MPX outbreak. This mini-review article serves as a retrospective look at the evolution of smallpox vaccines from their inception in the 1700s to the current trends up to the end of year 2022, specifically for developing monkeypox vaccines.

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Vaccinomics to design a multi-epitope-based vaccine against monkeypox virus using surface-associated proteins

Cited by 16 publications

References 47 publications

Identification of B and T Cell Epitopes to Design an Epitope-Based Peptide Vaccine against the Cell Surface Binding Protein of Monkeypox Virus: An Immunoinformatics Study

Identification of B and T Cell Epitopes to Design an Epitope-Based Peptide Vaccine against the Cell Surface Binding Protein of Monkeypox Virus: An Immunoinformatics Study

Targeting Toxoplasma gondii ME49 TgAPN2: A Bioinformatics Approach for Antiparasitic Drug Discovery

Major Advances in Monkeypox Vaccine Research and Development – An Update

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