Designing of multi-epitope peptide vaccine against Acinetobacter baumannii through combined immunoinformatics and protein interaction–based approaches

Immunologic Research, Journal Year: 2023, Volume and Issue: 71(4), P. 639 - 662

Published: April 6, 2023

Language: Английский

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CCHFV vaccine development, current challenges, limitations, and future directions

Frontiers in Immunology, Journal Year: 2023, Volume and Issue: 14

Published: Sept. 11, 2023

Crimean-Congo hemorrhagic fever (CCHF) is the most prevalent tick-borne viral disease affecting humans. The life-threatening in many regions of developing world, including Africa, Asia, Middle East, and Southern Europe. In line with rapidly increasing prevalence, various vaccine strategies are under development. Despite a large number potential candidates, there no approved vaccines as yet. This paper presents detailed comparative analysis current efforts to develop against CCHFV, limitations associated efforts, future research directions.

Language: Английский

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Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection

Frontiers in Molecular Biosciences, Journal Year: 2023, Volume and Issue: 10

Published: Feb. 14, 2023

Introduction:Klebsiella pneumoniae (K. pneumoniae) and Pseudomonas aeruginosa (P. aeruginosa) are the most common Gram-negative bacteria associated with pneumonia coinfecting same patient. Despite their high virulence, there is no effective vaccine against them. Methods: In current study, screening of several proteins from both pathogens highlighted FepA OmpK35 for K. in addition to HasR OprF P. as promising candidates epitope mapping. Those four were linked form a multitope vaccine, that was formulated suitable adjuvant, PADRE peptides finalize construct. The final vaccine's physicochemical features, antigenicity, toxicity, allergenicity, solubility evaluated use humans. Results: output computational analysis revealed designed construct has passed these assessments satisfactory scores where, last stage, we performed molecular docking study between potential immune receptors, TLR4 TLR2, showing affinitive targets preferentiality receptor protein. Validation studies proceeded through dynamics simulation, which estimated strong binding supported nomination putative solution coinfection. Here, describe approach design assessment our vaccine.

Language: Английский

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Vaccines against extraintestinal pathogenic Escherichia coli (ExPEC): progress and challenges

Gut Microbes, Journal Year: 2024, Volume and Issue: 16(1)

Published: June 2, 2024

The emergence of antimicrobial resistance (AMR) is a principal global health crisis projected to cause 10 million deaths annually worldwide by 2050. While the Gram-negative bacteria

Language: Английский

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A computational approach to developing a multi-epitope vaccine for combating Pseudomonas aeruginosa–induced pneumonia and sepsis

Briefings in Bioinformatics, Journal Year: 2024, Volume and Issue: 25(5)

Published: July 25, 2024

Abstract Pseudomonas aeruginosa is a complex nosocomial infectious agent responsible for numerous illnesses, with its growing resistance variations complicating treatment development. Studies have emphasized the importance of virulence factors OprE and OprF in pathogenesis, highlighting their potential as vaccine candidates. In this study, B-cell, MHC-I, MHC-II epitopes were identified, molecular linkers active to join these an appropriate adjuvant construct vaccine. Computational tools employed forecast tertiary framework, characteristics, also confirm vaccine’s composition. The potency was weighed through population coverage analysis immune simulation. This project aims create multi-epitope reduce P. aeruginosa–related illness mortality using immunoinformatics resources. ultimate has been determined be stable, soluble, antigenic, non-allergenic upon inspection physicochemical immunological properties. Additionally, protein exhibited acidic hydrophilic characteristics. Ramachandran plot, ProSA-web, ERRAT, Verify3D ensure final model’s authenticity once protein’s three-dimensional structure had established refined. model showed significant binding score stability when interacting MHC receptors. Population indicated global rate 83.40%, USA having highest rate, exceeding 90%. Moreover, sequence underwent codon optimization before being cloned into Escherichia coli plasmid vector pET-28a (+) at EcoRI EcoRV restriction sites. Our research developed against that strong affinity worldwide coverage, offering acceptable way mitigate infections.

Language: Английский

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Development of a Novel mRNA Vaccine Against Shigella Pathotypes Causing Widespread Shigellosis Endemic: An In-Silico Immunoinformatic Approach

Bioinformatics and Biology Insights, Journal Year: 2025, Volume and Issue: 19

Published: March 1, 2025

Shigellosis remains a major global health concern, particularly in regions with poor sanitation and limited access to clean water. This study used immunoinformatics reverse vaccinology design potential mRNA vaccine targeting Shigella pathotypes out of 4071 proteins from sonnei str. Ss046, 4 key antigenic candidates were identified: putative outer membrane protein (Q3YZL0), PapC-like porin (Q3YZM5), fimbrial-like (Q3Z3I2), lipopolysaccharide (LPS)-assembly LptD (Q3Z5V5), ensuring broad pathotype coverage. A multitope was designed incorporating cytotoxic T lymphocyte, helper B-cell epitopes, linked suitable linkers adjuvants enhance immunogenicity. Computational analyses predicted vaccine's favorable antigenicity, solubility, stability, while molecular docking dynamic simulations demonstrated strong binding affinity stability Toll-like receptor (TLR-4), indicating for robust immune activation. Immune humoral cellular responses, characterized by significant cytokine production long-term memory. Structural evaluations the complex, including radius gyration, root mean square deviation, fluctuation, solvent accessibility, confirmed structural integrity, under physiological conditions. research contributes ongoing effort alleviate burden infections, providing foundation future wet laboratory investigations aimed at development.

Language: Английский

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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

Journal of Immunology Research, Journal Year: 2023, Volume and Issue: 2023, P. 1 - 14

Published: Feb. 22, 2023

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

Language: Английский

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Mining of Marburg Virus Proteome for Designing an Epitope-Based Vaccine

Frontiers in Immunology, Journal Year: 2022, Volume and Issue: 13

Published: July 15, 2022

Marburg virus (MARV) is one of the most harmful zoonotic viruses with deadly effects on both humans and nonhuman primates. Because its severe outbreaks a high rate fatality, world health organization put it as risk group 4 pathogen focused urgent need for development effective solutions against that virus. However, up to date, there no vaccine MARV in market. In current study, complete proteome (seven proteins) was analyzed antigenicity score virulence or physiological role each protein where we nominated envelope glycoprotein (Gp), Transcriptional activator (VP30), membrane-associated (VP24) candidates epitope prediction. Following that, construct designed based CTL, HTL, BCL epitopes selected finalize construct, several amino acid linkers, β-defensin adjuvant, PADRE peptides were incorporated. The generated potential assessed computationally properties such antigenicity, allergenicity, stability, other structural features outcomes these assessments this be validated binding affinity two molecular targets TLR-8 TLR-4. stability vaccine-receptor complex, which deeply studied through docking-coupled dynamics simulation, supported selection our putative solution should future wet-lab experiments. Here, describe computational approach designing analysis vaccine.

Language: Английский

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Computational Analysis of Deleterious SNPs in NRAS to Assess Their Potential Correlation With Carcinogenesis

Frontiers in Genetics, Journal Year: 2022, Volume and Issue: 13

Published: Aug. 16, 2022

The NRAS gene is a well-known oncogene that acts as major player in carcinogenesis. Mutations the have been linked to multiple types of human tumors. Therefore, identification most deleterious single nucleotide polymorphisms (SNPs) necessary understand key factors tumor pathogenesis and therapy. We aimed retrieve missense SNPs analyze them comprehensively using sequence structure approaches determine could increase risk also adopted structural biology methods docking tools investigate behavior filtered SNPs. After retrieving analyzing six silico tools, 17 mutations were found be . All except S145L decrease stability, all on highly conserved residues important functional domains, R164C. In addition, G60E showed higher binding affinity GTP, implicating an malignancy tendency. As consequence, other 14 expected carcinogenesis, with 5 (G13R, G13C, G13V, P34R, V152F) highest risk. Thermodynamic stability was ensured for these SNP models through molecular dynamics simulation based trajectory analysis. Free toward natural substrate, compared native protein. Gly13 proteins depict differential conformational state favor exchange catalytic potentiality. A further application experimental reveal new insights into management different

Language: Английский

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HBD-2 variants and SARS-CoV-2: New insights into inter-individual susceptibility

Frontiers in Immunology, Journal Year: 2022, Volume and Issue: 13

Published: Dec. 9, 2022

Background A deep understanding of the causes liability to SARS-CoV-2 is essential develop new diagnostic tests and therapeutics against this serious virus in order overcome pandemic completely. In light discovered role antimicrobial peptides [such as human b-defensin-2 (hBD-2) cathelicidin LL-37] defense SARS-CoV-2, it became important identify damaging missense mutations genes these molecules study their pathogenesis COVID-19. Methods We conducted a comprehensive analysis with multiple silico approaches SNPs for hBD-2 LL-37; moreover, we applied docking methods molecular dynamics impact filtered mutations. Results The reveals presence three hBD-2; were predicted decrease stability on structure well. G51D C53G located highly conserved positions associated differences secondary structures hBD-2. Docking-coupled simulation revealed compromised binding affinity towards spike domain. Different protein–protein profiles SNPs, relation native form, guided through residue-wise levels differential adopted conformation/orientation. Conclusions presented model paves way identifying patients prone COVID-19 that would guide personalization both management protocols disease.

Language: Английский

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