A multi-epitope vaccine targeting a key virulence factor ClfA: An In-silico approach to combat Staphylococcus aureus infections
Md. Nipatul Hasan Nirob, Ive Sultana, Tawsif al Arian, MD. Sazidul Islam, Md Moniruzzzaman, Safia Jerin Nosi, Sajal Kumar Halder, Aparna Shil, Mahbubul Kabir Himel
TL;DR
This study designs a multi-epitope vaccine targeting the ClfA protein of Staphylococcus aureus using computational methods to combat drug-resistant infections.
Contribution
The novel contribution is the in-silico design of a multi-epitope vaccine with strong immunogenic and structural properties for targeting ClfA.
Findings
The vaccine showed strong HLA-binding affinities and over 50% global population coverage.
The vaccine exhibited favorable binding with TLR4, with a ΔG of –174.41 kcal/mol and structural stability.
Immune simulations showed elevated IgM, IgG1, IFN-γ, and increased B and T cell populations.
Abstract
Staphylococcus aureus, a gram-positive opportunistic pathogen, presents a growing global threat due to the rise of multidrug-resistant (MDR) strains. To counter this, we designed a multi-epitope vaccine (MEV) targeting the ClfA virulence protein using an integrative in silico approach. Sixty-one conserved epitopes (19 CTL, 36 HTL, 6 LBL) were selected based on antigenicity, immunogenicity, non-toxicity, and lack of homology to human proteins. These epitopes demonstrated strong HLA-binding affinities and over 50% global population coverage, indicating broad immunological applicability. Molecular docking revealed the strongest binding between the MEV and TLR4, with a ΔG of –17.1 kcal/mol and an exceptionally low dissociation constant (2.6 × 10 ⁻ ¹² M). HADDOCK 2.4-supported docking scores corroborated these results. Molecular dynamics (MD) simulations and MM/GBSA analysis further assessed…
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Taxonomy
TopicsAntimicrobial Resistance in Staphylococcus · vaccines and immunoinformatics approaches · Bacteriophages and microbial interactions