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In silico vaccine design targeting BoaA (Burkholderia Oligomeric Coiled-Coil Adhesin A): A novel approach to combat Burkholderia pseudomallei adhesion and virulence

Iqra SarwarDepartment of Biochemistry and Molecular Biology, National University of Medical Sciences, Rawalpindi, PakistanAyesha SanamDepartment of Biochemistry and Molecular Biology, National University of Medical Sciences, Rawalpindi, PakistanRehna Bint e AkhtarDepartment of Biochemistry and Molecular Biology , National University of Medical Sciences , Rawalpindi , PakistanVimal AroraUniversity Institute of Pharmaceutical Sciences, Chandigarh University, Mohali, Punjab, IndiaSubbulakshmi GanesanDepartment of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, IndiaSamir SahoDepartment of General Medicine, IMS and SUM Hospital, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, Odisha, IndiaAmrita PalDepartment of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, IndiaAashna SinhaSchool of Applied and Life Sciences, Division of Research and Innovation, Uttaranchal University, IndiaAkmal AbilkasimovSchool of Applied and Life Sciences, Division of Research and Innovation, Uttaranchal University, IndiaIslom KhudayberganovDepartment of chemistry, Urgench state university, Uzbekistan

2026en

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Annotatsiya

Background Melioidosis, caused by the Gram-negative bacteria Burkholderia pseudomallei, is a life-threatening illness seen in tropical climates. The lack of a viable vaccination and rising antibiotic resistance underline the critical need for new preventative methods against this WHO-designated priority infection. Methods We used an integrated computational vaccinology technique to develop a multi-epitope vaccination that targets the BoaA adhesin. IEDB techniques were used to predict immunodominant B and T-cell epitopes, which were then confirmed for antigenicity (VaxiJen), allergenicity (AllerTOP), and toxicity (ToxInPred). β-defensin was used as an adjuvant to increase immunogenicity. The physicochemical characteristics of the construct were analysed with ProtParam, and the 3D structure was modelled with I-TASSER and refined with GalaxyRefine. Molecular docking using MHC-I (PDB:1KG0) and immunological simulations (C-ImmSim) were used to evaluate interactions and predict immune responses. Results The resultant vaccine design was highly antigenic (VaxiJen score: 1.4), safe (non-allergenic, non-toxic), and stable (instability index: 30.61). Structural refinement resulted in a high-quality model with 91% of residues in preferred Ramachandran regions. Molecular docking demonstrated a significant binding affinity (-995.5 kcal/mol) and 23 hydrogen bonds between the vaccination and MHC-I. Immune simulations indicated strong humoral (elevated IgG/IgM) and cellular (IFN-γ, IL-2) responses. Codon optimisation produced favourable expression parameters (CAI: 0.184, GC content: 60.56%) in E. coli systems. Conclusions This paper describes the first thorough computational design of a BoaA-targeted multi-epitope vaccine against B. pseudomallei, including β-defensin adjuvantation. The design has intriguing properties for inducing protective immunity, but experimental confirmation is necessary. Our pipeline highlights the ability of reverse vaccinology to rapidly generate vaccines against new bacterial threats.

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DOI: 10.1016/j.insi.2026.100180

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