Immunoinformatics and molecular docking studies reveal a novel Multi-Epitope peptide vaccine against pneumonia infection

Mahapatra, Soumya Ranjan; Dey, Jyotirmayee; Kaur, Taranjeet; Sarangi, Rajlaxmi; Bajoria, Atul Anand; Kushwaha, G.S.; Misra, Namrata; Suar, Mrutyunjay

doi:10.1016/j.vaccine.2021.09.025

Cited by 53 publications

(23 citation statements)

References 50 publications

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“…Several features of the TCR-pMHC interaction have been evaluated in an effort to identify quantitative descriptors that predict in vitro T cell immunogenicity [6] , [7] , [8] , [9] , [10] , [11] . For example, equilibrium TCR-pMHC kinetic parameters, measured by surface plasmon resonance, have generated a collection of theories to explain specificity including kinetic proofreading [12] , [13] , [14] , [15] , serial triggering [16] , [17] , [18] , and the law of mass action [19] , [20] , [21] , [22] .…”

Section: Introductionmentioning

confidence: 99%

Using molecular dynamics simulations to interrogate T cell receptor non-equilibrium kinetics

Rollins

Faller

George

2022

Computational and Structural Biotechnology Journal

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Section: Introductionmentioning

confidence: 99%

Using molecular dynamics simulations to interrogate T cell receptor non-equilibrium kinetics

Rollins

Faller

George

2022

Computational and Structural Biotechnology Journal

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“…B lymphocytes boost humoral immunity by secreting antibodies and cytokines that neutralize foreign antigens [ 38 , 39 ] That's why it is essential to have a sufficient number of B-cell epitopes inside the protein domain. The existence of conformational B-cell epitopes was analyzed using the ElliPro tool of the IEBD server, which found 4 conformational B-cell epitopes of 14–39 residues (Additional file 7 : Table S7) with scores ranging from 0.596–0.809, as shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Designing a novel multi-epitope vaccine to evoke a robust immune response against pathogenic multidrug-resistant Enterococcus faecium bacterium

et al. 2022

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Enterococcus faecium is an emerging ESKAPE bacterium that is capable of causing severe public health complications in humans. There are currently no licensed treatments or vaccinations to combat the deadly pathogen. We aimed to design a potent and novel prophylactic chimeric vaccine against E. faecium through an immunoinformatics approach The antigenic Penicillin-binding protein 5 (PBP 5) protein was selected to identify B and T cell epitopes, followed by conservancy analysis, population coverage, physiochemical assessment, secondary and tertiary structural analysis. Using various immunoinformatics methods and tools, two linear B-cell epitopes, five CTL epitopes, and two HTL epitopes were finally selected for vaccine development. The constructed vaccine was determined to be highly immunogenic, cytokine-producing, antigenic, non-toxic, non-allergenic, and stable, as well as potentially effective against E. faecium. In addition, disulfide engineering, codon adaptation, and in silico cloning, were used to improve stability and expression efficiency in the host E. coli. Molecular docking and molecular dynamics simulations indicated that the structure of the vaccine is stable and has a high affinity for the TLR4 receptor. The immune simulation results revealed that both B and T cells had an increased response to the vaccination component. Conclusively, the in-depth in silico analysis suggests, the proposed vaccine to elicit a robust immune response against E. faecium infection and hence a promising target for further experimental trials.

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“…Consequently, the predicted epitopes along with specific linkers and β-defensin as an adjuvant were used to construct the final vaccine construct. Physiochemical features of vaccines revealed that the vaccine’s molecular weight is 26,726.58 kDa, which is within the acceptable range for a subunit vaccine [ 37 – 39 ]. The vaccine has a theoretical PI score of 9.85, indicating that it is basic in nature.…”

Section: Discussionmentioning

confidence: 99%

Molecular Characterization and Designing of a Novel Multiepitope Vaccine Construct Against Pseudomonas aeruginosa

Dey

Mahapatra

Patnaik

et al. 2022

Int J Pept Res Ther

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Pseudomonas aeruginosa , an ESKAPE pathogen causes many fatal clinical diseases in humans across the globe. Despite an increase in clinical instances of Pseudomonas infection, there is currently no effective vaccine or treatment available. The major membrane protein candidate of the P. aeruginosa bacterial cell is known to be a critical component for cellular bacterial susceptibility to antimicrobial peptides and survival inside the host organisms. Therefore, the current computational study aims to examine P. aeruginosa’s major membrane protein, OprF, and OprI, in order to design linear B-cell, cytotoxic T-cell, and helper T-cell peptide-based vaccine constructs. Utilizing various immune-informatics tools and databases, a total of two B-cells and twelve T-cells peptides were predicted. The final vaccine design was simulated to generate a high-quality three-dimensional structure, which included epitopes, adjuvant, and linkers. The vaccine was shown to be nonallergenic, antigenic, soluble, and had the best biophysical properties. The vaccine and Toll-like receptor 4 have a strong and stable interaction, according to protein-protein docking and molecular dynamics simulations. Additionally, in silico cloning was employed to see how the developed vaccine expressed in the pET28a (+) vector. Ultimately, an immune simulation was performed to see the vaccine efficacy. In conclusion, the newly developed vaccine appears to be a promising option for a vaccine against P. aeruginosa infection. Graphical Abstract Supplementary Information The online version contains supplementary material available at 10.1007/s10989-021-10356-z.

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Immunoinformatics and molecular docking studies reveal a novel Multi-Epitope peptide vaccine against pneumonia infection

Cited by 53 publications

References 50 publications

Using molecular dynamics simulations to interrogate T cell receptor non-equilibrium kinetics

Using molecular dynamics simulations to interrogate T cell receptor non-equilibrium kinetics

Designing a novel multi-epitope vaccine to evoke a robust immune response against pathogenic multidrug-resistant Enterococcus faecium bacterium

Molecular Characterization and Designing of a Novel Multiepitope Vaccine Construct Against Pseudomonas aeruginosa

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