Relational Dynamic study of Construct Mapping against Multi- Drug Resistant Aeromonas

Abstract

Computer-aided vaccine and drug designing techniques emerge as powerful tools to identify the potential vaccine and drug molecules to treat bacterial pathogens. The prime focus of this study is to map the multiepitope vaccine constructs to tackle the infections of Aeromonas species: Aeromonas hydrophila, Aeromonas salmonicida, and Aeromonas veronii. These species are multi-drug resistant and involved in infections septicemia, wounds, gastrointestinal and diarrhoea. Their mortality and prevalence ratio are the main dilemmas for public health and the research community. Therefore, the virulence factor database (VFDB) is examined to extract the adherence region proteins to map out the extracellular proteins. These extracellular proteins are processed through physiochemical properties: molecular weight, antigenicity, allergenicity, and toxicity to identify the β-cell driven T cell epitopes. Furthermore, 74 T-cell epitopes are prioritized and selected to design multi-epitope vaccine constructs. A total of seven multi-epitope vaccine constructs are formulated by linking the shortlisted T-cell antigenic epitopes from prioritized extracellular proteins. Shortlisted T-cell epitopes have all the features required for suitable vaccine candidates. AI system AlphaFold 3D vaccine constructs models are docked with TLR4 and TLR2 receptors to reveal their binding affinity and efficacy. The immune simulation also indicated the ability of this vaccine to induce an effective immune response against bacterial species. Computational strategies: Immune and molecular dynamics simulation have been undertaken to probe the binding affinity and dynamics of the designed MEP VC-7 concerning TLR4 receptor only. Furthermore, RMSD, RSMF, Rg, β-Factor, H-Bond, and binding energy calculations are computed for the top-docked VC-7_TlR4 complex. Molecular Dynamics Simulation of the MEP Vaccine Construct using the iMODS server evaluates the stability and movement of the MEP VC-7_TLR4 and TLR2 complex. It observed that VC-7 shows binding affinity and humoral immune response through the simulation time. Thus, vaccine construct VC-7 could be a potential vaccine candidate to induce a substantial immune response and it can be a potential immunogenic agent for MDR Aeromonas species.