Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection
Introduction:Klebsiella pneumoniae (K. pneumoniae) and Pseudomonas aeruginosa (P. aeruginosa) are the most common Gram-negative bacteria associated with pneumonia and coinfecting the same patient. Despite their high virulence, there is no effective vaccine against them.Methods: In the current study,...
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| Format: | Article |
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Frontiers Media S.A.
2023-02-01
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| Series: | Frontiers in Molecular Biosciences |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fmolb.2023.1123411/full |
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| author | Ahmed M. Gouda Mohamed A. Soltan Khalid Abd-Elghany Ashraf E. Sileem Hanan M. Elnahas Marwa Abdel-Monem Ateya Mahmoud H. Elbatreek Khaled M. Darwish Hanin A. Bogari Manar O. Lashkar Mohammed M. Aldurdunji Sameh S. Elhady Sameh S. Elhady Tarek A. Ahmad Ahmed Mohamed Said |
| author_facet | Ahmed M. Gouda Mohamed A. Soltan Khalid Abd-Elghany Ashraf E. Sileem Hanan M. Elnahas Marwa Abdel-Monem Ateya Mahmoud H. Elbatreek Khaled M. Darwish Hanin A. Bogari Manar O. Lashkar Mohammed M. Aldurdunji Sameh S. Elhady Sameh S. Elhady Tarek A. Ahmad Ahmed Mohamed Said |
| author_sort | Ahmed M. Gouda |
| collection | DOAJ |
| description | Introduction:Klebsiella pneumoniae (K. pneumoniae) and Pseudomonas aeruginosa (P. aeruginosa) are the most common Gram-negative bacteria associated with pneumonia and coinfecting the same patient. Despite their high virulence, there is no effective vaccine against them.Methods: In the current study, the screening of several proteins from both pathogens highlighted FepA and OmpK35 for K. pneumonia in addition to HasR and OprF from P. aeruginosa as promising candidates for epitope mapping. Those four proteins were linked to form a multitope vaccine, that was formulated with a suitable adjuvant, and PADRE peptides to finalize the multitope vaccine construct. The final vaccine’s physicochemical features, antigenicity, toxicity, allergenicity, and solubility were evaluated for use in humans.Results: The output of the computational analysis revealed that the designed multitope construct has passed these assessments with satisfactory scores where, as the last stage, we performed a molecular docking study between the potential vaccine construct and K. pneumonia associated immune receptors, TLR4 and TLR2, showing affinitive to both targets with preferentiality for the TLR4 receptor protein. Validation of the docking studies has proceeded through molecular dynamics simulation, which estimated a strong binding and supported the nomination of the designed vaccine as a putative solution for K. pneumoniae and P. aeruginosa coinfection. Here, we describe the approach for the design and assessment of our potential vaccine. |
| first_indexed | 2024-04-10T07:19:48Z |
| format | Article |
| id | doaj.art-993fb5119913403e9533700e0e4c237b |
| institution | Directory Open Access Journal |
| issn | 2296-889X |
| language | English |
| last_indexed | 2024-04-10T07:19:48Z |
| publishDate | 2023-02-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Molecular Biosciences |
| spelling | doaj.art-993fb5119913403e9533700e0e4c237b2023-02-24T14:02:42ZengFrontiers Media S.A.Frontiers in Molecular Biosciences2296-889X2023-02-011010.3389/fmolb.2023.11234111123411Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfectionAhmed M. Gouda0Mohamed A. Soltan1Khalid Abd-Elghany2Ashraf E. Sileem3Hanan M. Elnahas4Marwa Abdel-Monem Ateya5Mahmoud H. Elbatreek6Khaled M. Darwish7Hanin A. Bogari8Manar O. Lashkar9Mohammed M. Aldurdunji10Sameh S. Elhady11Sameh S. Elhady12Tarek A. Ahmad13Ahmed Mohamed Said14Department of Pharmacy Practice, Faculty of Pharmacy, Zagazig University, Zagazig, EgyptDepartment of Microbiology and Immunology, Faculty of Pharmacy, Sinai University-Kantara Branch, Ismailia, EgyptDepartment of Microbiology-Microbial Biotechnology, Egyptian Drug Authority, Giza, EgyptDepartment of Chest Diseases, Faculty of Medicine, Zagazig University, Zagazig, EgyptDepartment of Pharmaceutical and Industrial Pharmacy, Faculty of Pharmacy, Zagazig University, Zagazig, EgyptDepartment of Clinical Pathology, Faculty of Medicine, Zagazig University, Zagazig, EgyptDepartment of Pharmacology and Toxicology, Faculty of Pharmacy, Zagazig University, Zagazig, EgyptDepartment of Medicinal Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, EgyptDepartment of Pharmacy Practice, Faculty of Pharmacy, King Abdulaziz University, Jeddah, Saudi ArabiaDepartment of Pharmacy Practice, Faculty of Pharmacy, King Abdulaziz University, Jeddah, Saudi Arabia0Department of Clinical Pharmacy, College of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia1Department of Natural Products, Faculty of Pharmacy, King Abdulaziz University, Jeddah, Saudi Arabia2Center for Artificial Intelligence in Precision Medicines, King Abdulaziz University, Jeddah, Saudi Arabia3Library Sector, Bibliotheca Alexandrina, Alexandria, EgyptDepartment of Chest Diseases, Faculty of Medicine, Zagazig University, Zagazig, EgyptIntroduction:Klebsiella pneumoniae (K. pneumoniae) and Pseudomonas aeruginosa (P. aeruginosa) are the most common Gram-negative bacteria associated with pneumonia and coinfecting the same patient. Despite their high virulence, there is no effective vaccine against them.Methods: In the current study, the screening of several proteins from both pathogens highlighted FepA and OmpK35 for K. pneumonia in addition to HasR and OprF from P. aeruginosa as promising candidates for epitope mapping. Those four proteins were linked to form a multitope vaccine, that was formulated with a suitable adjuvant, and PADRE peptides to finalize the multitope vaccine construct. The final vaccine’s physicochemical features, antigenicity, toxicity, allergenicity, and solubility were evaluated for use in humans.Results: The output of the computational analysis revealed that the designed multitope construct has passed these assessments with satisfactory scores where, as the last stage, we performed a molecular docking study between the potential vaccine construct and K. pneumonia associated immune receptors, TLR4 and TLR2, showing affinitive to both targets with preferentiality for the TLR4 receptor protein. Validation of the docking studies has proceeded through molecular dynamics simulation, which estimated a strong binding and supported the nomination of the designed vaccine as a putative solution for K. pneumoniae and P. aeruginosa coinfection. Here, we describe the approach for the design and assessment of our potential vaccine.https://www.frontiersin.org/articles/10.3389/fmolb.2023.1123411/fullKlebsiella pneumoniaePseudomonas aeruginosaimmunoinformaticsmultitope vaccineindustries developmentdrug discovery |
| spellingShingle | Ahmed M. Gouda Mohamed A. Soltan Khalid Abd-Elghany Ashraf E. Sileem Hanan M. Elnahas Marwa Abdel-Monem Ateya Mahmoud H. Elbatreek Khaled M. Darwish Hanin A. Bogari Manar O. Lashkar Mohammed M. Aldurdunji Sameh S. Elhady Sameh S. Elhady Tarek A. Ahmad Ahmed Mohamed Said Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection Frontiers in Molecular Biosciences Klebsiella pneumoniae Pseudomonas aeruginosa immunoinformatics multitope vaccine industries development drug discovery |
| title | Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection |
| title_full | Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection |
| title_fullStr | Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection |
| title_full_unstemmed | Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection |
| title_short | Integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against Klebsiella pneumoniae and Pseudomonas aeruginosa coinfection |
| title_sort | integration of immunoinformatics and cheminformatics to design and evaluate a multitope vaccine against klebsiella pneumoniae and pseudomonas aeruginosa coinfection |
| topic | Klebsiella pneumoniae Pseudomonas aeruginosa immunoinformatics multitope vaccine industries development drug discovery |
| url | https://www.frontiersin.org/articles/10.3389/fmolb.2023.1123411/full |
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