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Utilizing various computational tools, the study identified potential antigenic epitopes capable of eliciting immune responses within the P. jirovecii major surface glycoprotein C. The chosen epitopes were evaluated using computational tools for their allergenicity, interferon-\u03b3 and interleukin activation ability, and toxicity, ensuring the selection of immunogenic and safe candidates. These analyses led to the selection of 10 epitopes, which were then linked with adjuvants to model a potential vaccine candidate. Molecular docking and molecular dynamics simulations were performed in a solvent environment to investigate the binding interactions between the vaccine candidate and toll-like receptors, along with calculations of thermodynamic properties. Finally, in silico immune simulations were performed to analyze the immunogenic potential of the vaccine candidate. Future prospects include in vitro and in vivo validation of the vaccine candidate and the exploration of novel adjuvants to enhance its immunogenicity. This study contributes to the ongoing efforts to develop a preventive solution against P. jirovecii infections, addressing a critical gap in the protection of immunocompromised individuals.<\/jats:p>","DOI":"10.1093\/nargab\/lqaf199","type":"journal-article","created":{"date-parts":[[2025,11,18]],"date-time":"2025-11-18T12:48:52Z","timestamp":1763470132000},"source":"Crossref","is-referenced-by-count":2,"title":["Development of a vaccine construct against\n                    <i>Pneumocystis jirovecii<\/i>\n                    pneumonia using computational tools"],"prefix":"10.1093","volume":"7","author":[{"given":"Ragini","family":"Mishra","sequence":"first","affiliation":[{"name":"Department of Biotechnology, School of Bio-Engineering and Bio-Sciences, Lovely Professional University , Punjab, Phagwara 144411 ,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nahid","family":"Akhtar","sequence":"additional","affiliation":[{"name":"Department of Research and Innovation, STEMskills Research and Education Lab Private Limited , Faridabad 121002 , Haryana ,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jorge Samuel","family":"Leon\u00a0Magdeleno","sequence":"additional","affiliation":[{"name":"King Abdullah University of Science and Technology, Physical Sciences and Engineering Division, KAUST Catalysis Center , Thuwal \u00a0 23955-6900 ,","place":["Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdul Rajjak","family":"Shaikh","sequence":"additional","affiliation":[{"name":"Department of Research and Innovation, STEMskills Research and Education Lab Private Limited , Faridabad 121002 , Haryana ,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4777-3452","authenticated-orcid":false,"given":"Manik Prabhu","family":"Narsing\u00a0Rao","sequence":"additional","affiliation":[{"name":"Instituto de 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