In Silico Epitope-Based Vaccine Prediction against Fungal Infection Aspergillosis
Aspergillus fumigatus is a pathogenic microorganism that causes aspergillosis due to the presence of its allergenic proteins. During the last two years, a few clinical cases have been reported where allergic bronchopulmonary aspergillosis (ABPA) has been detected in COVID-19 patients. The administra...
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MDPI AG
2022-07-01
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| Series: | Challenges |
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| Online Access: | https://www.mdpi.com/2078-1547/13/2/29 |
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| author | Anamika Basu |
| author_facet | Anamika Basu |
| author_sort | Anamika Basu |
| collection | DOAJ |
| description | Aspergillus fumigatus is a pathogenic microorganism that causes aspergillosis due to the presence of its allergenic proteins. During the last two years, a few clinical cases have been reported where allergic bronchopulmonary aspergillosis (ABPA) has been detected in COVID-19 patients. The administration of antifungal medicine did not provide satisfactory results. It is a challenging job for medical scientists to protect mankind by designing an epitope-based vaccine against the rare disease aspergillosis. Other than twenty-three allergenic proteins, this microorganism contains an extra-cellular cellulase CelA expansin protein (Afu5g08030), which is allergenic. To design a peptide vaccine against aspergillosis, the identification of B cell and T cell epitopes is state-of-the-art technology. In our latest research, probable T cell and B cell epitopes are predicted. Molecular docking analysis of these predicted epitopes with their receptors is performed. Here, the primary sequence of the expansin protein is extracted and analyzed. Then, its secondary and tertiary structures are predicted using a homology modeling method and validated. Considering the physicochemical properties of this antigenic protein, two short stretches of peptides, namely <sup>80</sup>KPQADEDPNASSSSSSS<sup>96</sup> and <sup>286</sup>DGGKTWQGTTRTS<sup>298</sup>, are predicted as linear B cell epitopes. Similarly, based on its contacts with the highest number of alleles, the peptide sequence <sup>221</sup>LDLFQNAFTQLADVS<sup>235</sup> is chosen as the most possible T cell epitope for the protein present in Aspergillus fumigatus with the highest binding energy for MHC II allele HLA-DRB1* 01: 01. Considering the binding energy of the B cell epitope with IgE, the second epitope <sup>286</sup>DGGKTWQGTTRTS<sup>298</sup> is designated as the most potential epitope of B cells for this protein. Docking studies were performed with the T cell epitope with the human ternary complex of T cell receptor, CD4 receptor, and peptide-MHC II molecule (PDB ID 3T0E) with a binding energy of −192 Kcal/mole. For peptide-based vaccines, the proposed B cell and T cell epitopes may be used against aspergillosis after further experimental analysis. |
| first_indexed | 2024-03-09T17:12:09Z |
| format | Article |
| id | doaj.art-35c84ac48e734d40b6288e807fcf369b |
| institution | Directory Open Access Journal |
| issn | 2078-1547 |
| language | English |
| last_indexed | 2024-03-09T17:12:09Z |
| publishDate | 2022-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Challenges |
| spelling | doaj.art-35c84ac48e734d40b6288e807fcf369b2023-11-24T13:57:19ZengMDPI AGChallenges2078-15472022-07-011322910.3390/challe13020029In Silico Epitope-Based Vaccine Prediction against Fungal Infection AspergillosisAnamika Basu0Department of Biochemistry, Gurudas College, Kolkata 700054, IndiaAspergillus fumigatus is a pathogenic microorganism that causes aspergillosis due to the presence of its allergenic proteins. During the last two years, a few clinical cases have been reported where allergic bronchopulmonary aspergillosis (ABPA) has been detected in COVID-19 patients. The administration of antifungal medicine did not provide satisfactory results. It is a challenging job for medical scientists to protect mankind by designing an epitope-based vaccine against the rare disease aspergillosis. Other than twenty-three allergenic proteins, this microorganism contains an extra-cellular cellulase CelA expansin protein (Afu5g08030), which is allergenic. To design a peptide vaccine against aspergillosis, the identification of B cell and T cell epitopes is state-of-the-art technology. In our latest research, probable T cell and B cell epitopes are predicted. Molecular docking analysis of these predicted epitopes with their receptors is performed. Here, the primary sequence of the expansin protein is extracted and analyzed. Then, its secondary and tertiary structures are predicted using a homology modeling method and validated. Considering the physicochemical properties of this antigenic protein, two short stretches of peptides, namely <sup>80</sup>KPQADEDPNASSSSSSS<sup>96</sup> and <sup>286</sup>DGGKTWQGTTRTS<sup>298</sup>, are predicted as linear B cell epitopes. Similarly, based on its contacts with the highest number of alleles, the peptide sequence <sup>221</sup>LDLFQNAFTQLADVS<sup>235</sup> is chosen as the most possible T cell epitope for the protein present in Aspergillus fumigatus with the highest binding energy for MHC II allele HLA-DRB1* 01: 01. Considering the binding energy of the B cell epitope with IgE, the second epitope <sup>286</sup>DGGKTWQGTTRTS<sup>298</sup> is designated as the most potential epitope of B cells for this protein. Docking studies were performed with the T cell epitope with the human ternary complex of T cell receptor, CD4 receptor, and peptide-MHC II molecule (PDB ID 3T0E) with a binding energy of −192 Kcal/mole. For peptide-based vaccines, the proposed B cell and T cell epitopes may be used against aspergillosis after further experimental analysis.https://www.mdpi.com/2078-1547/13/2/29aspergillosisexpansin proteinepitope-based vaccine designB cell epitopeT cell epitope |
| spellingShingle | Anamika Basu In Silico Epitope-Based Vaccine Prediction against Fungal Infection Aspergillosis Challenges aspergillosis expansin protein epitope-based vaccine design B cell epitope T cell epitope |
| title | In Silico Epitope-Based Vaccine Prediction against Fungal Infection Aspergillosis |
| title_full | In Silico Epitope-Based Vaccine Prediction against Fungal Infection Aspergillosis |
| title_fullStr | In Silico Epitope-Based Vaccine Prediction against Fungal Infection Aspergillosis |
| title_full_unstemmed | In Silico Epitope-Based Vaccine Prediction against Fungal Infection Aspergillosis |
| title_short | In Silico Epitope-Based Vaccine Prediction against Fungal Infection Aspergillosis |
| title_sort | in silico epitope based vaccine prediction against fungal infection aspergillosis |
| topic | aspergillosis expansin protein epitope-based vaccine design B cell epitope T cell epitope |
| url | https://www.mdpi.com/2078-1547/13/2/29 |
| work_keys_str_mv | AT anamikabasu insilicoepitopebasedvaccinepredictionagainstfungalinfectionaspergillosis |