An integrative docking and simulation-based approach towards the development of epitope-based vaccine against enterotoxigenic Escherichia coli

Abstract

Enterotoxigenic E.coli is causing diarrheal illness in children as well as adults with the majority of the cases occurring in developing countries. To reduce the number of cases occurring worldwide, the development of an effectual vaccine against these bacteria can be the only prevention. This conjectural work was performed using modern bioinformatics tools for investigation of proteome of ETEC strain E24377A. Different computational vaccinology approaches were deployed to assess several parameters including antigenicity, allergenicity, stability, localization, molecular weight and toxicity of the predicted epitopes required for good vaccine candidate to elicit immune response against diarrhea. We estimated two known control antigens, epitope 141 STLPETTVV 149 of Hepatitis B virus and epitope 265 ILRGSVAHK 273 of H1N1 Nucleoprotein in an attempt to corroborate our research work. Furthermore molecular docking was performed to evaluate the interaction between HLA allele and peptide, the peptide QYGGGNSAL and peptide LPYFELRWL were considered to be the most promiscuous T cell epitopes with the highest binding energy value of −2.09 kcal/mol and −1.84 kcal/mol, respectively. In addition, dynamic simulation revealed good stability of the vaccine construct as well as population coverage analysis exhibits the highest population coverage in the regions of East Asia, India, Northeast Asia, South Asia and North America. Therefore, these two epitopes can be further synthesized for wet lab analysis and could be considered as a promising vaccine against diarrhea. Supplementary Information The online version contains supplementary material available at 10.1007/s13721-021-00287-6.

In silico Designing of an Epitope-Based Vaccine Against Common E. coli Pathotypes

“…In addition to that, E. coli was one of the main pathogens that were analyzed for designing a vaccine through a bioinformatics approach in many previous studies. We can divide these studies into two main categories, firstly, studies that just predicted single B and T cell epitopes of protein candidates of certain pathotypes of E. coli such as Khan and Kumar (77) and Mehla and Ramana (78). Secondly, more advanced studies that designed and validated a multitope vaccine through a computational approach such as (79), where the vaccine was designed based on Intimin, Stx, Lt, and Cfa proteins and directed against ETEC and EHEC, Another study (80), the vaccine was designed based on IutA and FimH proteins and directed against UPEC, a third study (81), the vaccine was designed based on the bacterial type-3 secretion system and directed against extraintestinal pathogenic E. coli.…”

Therapeutic Multi-Epitope Vaccine Construction Using in Silico Strategies Against Hepatocellular Carcinoma

“…Recent literature depicts about the implementation of an epitope-based computational approach in designing vaccine constructs for diseases like Dengue (Gupta et al, 2020). Nowadays, immunoinformatics approaches like three-dimensional modeling, virtual screening, population coverage analysis, molecular docking and dynamic simulation approaches are widely used to discover and develop, therapeutic candidates (Fariya et al, 2021;Dubey et al, 2024). In silico data will be helpful for drug and vaccine development for the treatment of HCC after wet lab experimentation.…”