In Silico Designed Multi-Epitope Immunogen “Tpme-VAC/LGCM-2022” May Induce Both Cellular and Humoral Immunity against Treponema pallidum Infection

Abstract

Syphilis, a sexually transmitted infection caused by the spirochete Treponema pallidum, has seen a resurgence over the past years. T. pallidum is capable of early dissemination and immune evasion, and the disease continues to be a global healthcare burden. The purpose of this study was to design a multi-epitope immunogen through an immunoinformatics-based approach. Multi-epitope immunogens constitute carefully selected epitopes belonging to conserved and essential bacterial proteins. Several physico-chemical characteristics, such as antigenicity, allergenicity, and stability, were determined. Further, molecular docking and dynamics simulations were performed, ensuring binding affinity and stability between the immunogen and TLR-2. An in silico cloning was performed using the pET-28a(+) vector and codon adaptation for E. coli. Finally, an in silico immune simulation was performed. The in silico predictions obtained in this work indicate that this construct would be capable of inducing the requisite immune response to elicit protection against T. pallidum. Through this methodology we have designed a promising potential vaccine candidate for syphilis, namely Tpme-VAC/LGCM-2022. However, it is necessary to validate these findings in in vitro and in vivo assays.

Bioinformatics analysis and consistency verification of a novel tuberculosis vaccine candidate HP13138PB

“…Molecular dynamics simulations are essential for determining stability between receptor-ligand complexes. Simulation predictions can enhance understanding of the microstructure of the interaction between peptide-based vaccines and Toll-like receptors ( 46 ). Gromacs v5.1.515 ( 47 ) was used to determine the structural properties and interactions between ligands (vaccine) and receptors (TLR2).…”

Subtractive genomic analysis for computational identification of putative immunogenic targets against clinical Enterobacter cloacae complex

“…C-ImmSim utilizes a position-specific scoring matrices (PSSM) originated from machine learning techniques to simulate immunological reactions [ 36 ]. C-ImmSim also predicts the anatomical regions where crucial events of immunity occur [ 37 ]. The number of injections was considered 1 time without LPS for each immunogenic candidate.…”

PBITV3: A robust and comprehensive tool for screening pathogenic proteomes for drug targets and prioritizing vaccine candidates

“…A vaccine construct against SARS-CoV2 was examined using PBIT screening modules (Gustiananda et al, 2021) for its safety profile. v. Gomes and co-workers used PBIT to assess homology between multi epitope chimeric protein and proteome of host and gut microbiota for developing vaccine against Treponema pallidum infection ( Gomes et al, 2022). vi.…”

“…The team used PBIT to filter out proteins homologous to gut microbiota and selection of druggable proteins (Nayak et al, 2023). A vaccine construct against SARS‐CoV2 was examined using PBIT screening modules (Gustiananda et al, 2021) for its safety profile. Gomes and co‐workers used PBIT to assess homology between multi epitope chimeric protein and proteome of host and gut microbiota for developing vaccine against Treponema pallidum infection (Gomes et al, 2022). Non‐homology analysis modules of PBIT were used to initially filter out proteins homologous to human proteome, anti‐targets, and gut microbiota from pan‐proteome of Mycobacteroides clade and subsequently to select essential and virulent proteins (Satyam et al, 2020).…”