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1.
J Biomol Struct Dyn ; : 1-13, 2023 Nov 08.
Artigo em Inglês | MEDLINE | ID: mdl-37937610

RESUMO

Bordetella pertussis is a very contagious pathogen in humans, causing pertussis disease. Pertussis is one of the 10 leading causes of death due to infectious diseases, especially among infants and children. Antibiotic-resistant strains have recently emerged in this bacterium, and despite the high vaccination coverage, the prevalence of this disease has been increasing recently in both developed and developing countries. The objective of this study is to introduce a novel in silico vaccine candidate aimed at countering B. pertussis effectively. Differing from other comparable studies, this research employed a computational screening methodology to assess the genome of 'Bordetella pertussis 18323.' The purpose was to identify an innovative antigen for the development of a vaccine against B. pertussis. Notably, our investigation introduces an innovative antigen distinguished by its elevated immunogenicity score. Importantly, this antigen lacks toxicity and allergenicity, making it recognizable to the immune system and thus capable of inducing a robust immune response. In the subsequent phase, our antigen was utilized to identify potential epitopes conducive to the construction of a B. pertussis vaccine. These epitopes, alongside linkers, his-tag and adjuvants, were amalgamated to form the vaccine candidate. Subsequently, a comprehensive evaluation of the vaccine was conducted, encompassing various computational tests such as secondary and tertiary structure analysis, physicochemical examination, and structural analysis involving docking and molecular dynamics simulations. Importantly, our vaccine successfully passed all in silico tests.Communicated by Ramaswamy H. Sarma.

2.
J Biomol Struct Dyn ; : 1-12, 2023 Aug 04.
Artigo em Inglês | MEDLINE | ID: mdl-37539837

RESUMO

SARS-CoV-2, a member of the coronavirus family, is an RNA virus characterized by a single-stranded genome and is responsible for the development of COVID-19. The emergence of the Omicron variant of SARS-CoV-2 in 2021 marked a significant variation recognized by the World Health Organization. The primary objective of this study is to investigate the spike glycoprotein of the Omicron variant of SARS-CoV-2 and identify potential immunogenic epitopes in order to design multi-epitope vaccine constructs. Among the other major structural proteins of the coronavirus, the spike glycoprotein stands out as the largest. Importantly, individuals who have recovered from SARS-CoV-2 and COVID-19 were found to possess antibodies that target the spike glycoprotein. This article asserts that the vaccine presented in this study has the potential to elicit immune responses against previous variants, including the Omicron variant, as well as future variations. This is attributed to the utilization of a Java-based tool, which facilitated the identification of conserved epitopes with high immunogenicity scores, ensuring their non-toxic and non-allergenic properties. Our analysis provides strong evidence for the conservation of these epitopes across all coronavirus sequences detected in various countries since the beginning of the pandemic. The vaccine was subsequently constructed by integrating the identified conserved epitopes with linkers and adjuvants. The vaccine was subsequently evaluated through computational tests to assess their efficacy and performance.Communicated by Ramaswamy H. Sarma.

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