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Design of multi-epitope vaccine candidate based on OmpA, CarO and ZnuD proteins against multi-drug resistant
Batul Negahdari1, Parisa Sarkoohi2, Forozan Ghasemi Nezhad1
1Student Research Committee, Faculty of Pharmacy, Hormozgan University of Medical Sciences, Bandar Abbas, Iran.
Abstract:
Acinetobacter baumannii has been identified as a major cause of nosocomial infections. Acinetobacter infections are often difficult to treat with multidrug resistant phenotypes. One of the most effective ways to combat infectious diseases is through vaccination. In this study, an attempt was made to select the most protective and potent immunostimulatory epitopes based on the epitope-rich domains of the ZnuD, OmpA and CarO proteins of Acinetobacter baumannii to design a vaccine that can protect against this infection. After predicting the epitope of B- and T-cells, seven antigenic regions of three proteins CarO, ZnuD and OmpA, were selected. These regions were bound by a GGGS linker. The binding affinity and molecular interactions of the vaccine with the immune receptors TLR2 and TLR4 were studied using molecular docking analysis. This vaccine design was subjected to in silico immune simulations using C-ImmSim. The designed vaccine was highly antigenic, non-allergenic and stable. TLR2 and TLR4 were selected to analyze the ability of the modeled chimeric protein to interact with immune system receptors. The results showed strong interaction between the designed protein vaccine with TLR2 (-18.8 kcal mol-1) and TLR4 (-15.1 kcal mol-1). To verify the stability of the interactions and the structure of the designed protein, molecular dynamics (MD) simulations were performed for 200 ns. Various analyses using MD showed that the protein structure is stable alone and in interaction with TLR2 and TLR4. The ability of the vaccine candidate protein to stimulate the immune system to produce the necessary cytokines and antibodies against Acinetobacter baumannii was also demonstrated by the ability of the protein designed using the C-ImmSim web server to induce an immune response. Therefore, the designed protein vaccine may be a suitable candidate for in vivo as well as in vitro studies against Acinetobacter baumannii infections.
Insights
A novel vaccine candidate targeting Acinetobacter baumannii was designed using key protein epitopes. In silico studies confirm its stability, immunogenicity, and potential to combat multidrug-resistant infections.
Area of Science:
- Microbiology
- Immunology
- Computational Biology
Background:
- * *Acinetobacter baumannii* is a significant cause of hospital-acquired infections, often exhibiting multidrug resistance.
- * Developing effective vaccines is crucial for combating challenging infectious diseases like those caused by *A. baumannii*.
Purpose of the Study:
- * To design a potential vaccine against *Acinetobacter baumannii* by selecting potent immunostimulatory epitopes.
- * To evaluate the immunogenicity, stability, and immune receptor interactions of the designed vaccine candidate through computational methods.
Main Methods:
- * Epitope prediction for B- and T-cells from *A. baumannii* proteins (ZnuD, OmpA, CarO).
- * In silico vaccine design by linking selected epitopes with a GGGS linker.
- * Molecular docking and dynamics simulations to assess interactions with TLR2 and TLR4.
- * Immune simulations using C-ImmSim to predict immune response.
Main Results:
- * Seven antigenic regions were selected and assembled into a chimeric protein vaccine.
- * The designed vaccine showed strong binding affinity to TLR2 (-18.8 kcal/mol) and TLR4 (-15.1 kcal/mol).
- * Molecular dynamics simulations confirmed the stability of the vaccine structure and its interactions.
- * In silico immune simulations indicated the vaccine's potential to induce a robust immune response, including cytokine and antibody production.
Conclusions:
- * The designed chimeric protein vaccine is stable, antigenic, non-allergenic, and interacts effectively with immune receptors TLR2 and TLR4.
- * Computational analyses suggest this vaccine candidate can elicit a significant immune response against *Acinetobacter baumannii*.
- * The developed vaccine shows promise for further in vitro and in vivo investigation against *A. baumannii* infections.
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