Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a highly transmittable and pathogenic human coronavirus that caused a pandemic situation of acute respiratory syndrome, called COVID-19, which has posed a significant threat to global health security. The aim of the present study is to...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2021-01-01
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| Series: | Informatics in Medicine Unlocked |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S235291482100068X |
| _version_ | 1819022737557946368 |
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| author | Md. Tahsin Khan Md. Jahirul Islam Arpana Parihar Rahatul Islam Tarhima Jahan Jerin Rupali Dhote Md. Ackas Ali Fariha Khan Laura Mohammad A. Halim |
| author_facet | Md. Tahsin Khan Md. Jahirul Islam Arpana Parihar Rahatul Islam Tarhima Jahan Jerin Rupali Dhote Md. Ackas Ali Fariha Khan Laura Mohammad A. Halim |
| author_sort | Md. Tahsin Khan |
| collection | DOAJ |
| description | Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a highly transmittable and pathogenic human coronavirus that caused a pandemic situation of acute respiratory syndrome, called COVID-19, which has posed a significant threat to global health security. The aim of the present study is to computationally design an effective peptide-based multi-epitope vaccine (MEV) against SARS-CoV-2. The overall model quality of the vaccine candidate, immunogenicity, allergenicity, and physiochemical analysis have been conducted and validated. Molecular dynamics studies confirmed the stability of the candidate vaccine. The docked complexes during the simulation revealed a strong and stable binding interactions of MEV with human and mice toll-like receptors (TLR), TLR3 and TLR4. Finally, candidate vaccine codons have been optimized for their in silico cloning in E. coli expression system, to confirm increased expression. The proposed MEV can be a potential candidate against SARS-CoV-2, but experimental validation is needed to ensure its safety and immunogenicity status. |
| first_indexed | 2024-12-21T04:27:45Z |
| format | Article |
| id | doaj.art-b70c9ad1745c4e2ab3b6490bc1bb3e03 |
| institution | Directory Open Access Journal |
| issn | 2352-9148 |
| language | English |
| last_indexed | 2024-12-21T04:27:45Z |
| publishDate | 2021-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Informatics in Medicine Unlocked |
| spelling | doaj.art-b70c9ad1745c4e2ab3b6490bc1bb3e032022-12-21T19:16:00ZengElsevierInformatics in Medicine Unlocked2352-91482021-01-0124100578Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2Md. Tahsin Khan0Md. Jahirul Islam1Arpana Parihar2Rahatul Islam3Tarhima Jahan Jerin4Rupali Dhote5Md. Ackas Ali6Fariha Khan Laura7Mohammad A. Halim8Division of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, Bangladesh; Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, 3114, Bangladesh; Corresponding author. Division of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, Bangladesh.Division of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, BangladeshDivision of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, Bangladesh; Department of Genetics, Barkatullah University, Bhopal, Madhya Pradesh, 462026, IndiaDepartment of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, 3114, BangladeshDepartment of Biotechnology and Genetic Engineering, Mawlana Bhashani Science and Technology University, Tangail, 1902, BangladeshDivision of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, Bangladesh; Department of Genetics, Barkatullah University, Bhopal, Madhya Pradesh, 462026, IndiaDivision of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, BangladeshDivision of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, BangladeshDivision of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, Bangladesh; Department of Physical Sciences, University of Arkansas-Fort Smith, Fort Smith, AR, USASevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a highly transmittable and pathogenic human coronavirus that caused a pandemic situation of acute respiratory syndrome, called COVID-19, which has posed a significant threat to global health security. The aim of the present study is to computationally design an effective peptide-based multi-epitope vaccine (MEV) against SARS-CoV-2. The overall model quality of the vaccine candidate, immunogenicity, allergenicity, and physiochemical analysis have been conducted and validated. Molecular dynamics studies confirmed the stability of the candidate vaccine. The docked complexes during the simulation revealed a strong and stable binding interactions of MEV with human and mice toll-like receptors (TLR), TLR3 and TLR4. Finally, candidate vaccine codons have been optimized for their in silico cloning in E. coli expression system, to confirm increased expression. The proposed MEV can be a potential candidate against SARS-CoV-2, but experimental validation is needed to ensure its safety and immunogenicity status.http://www.sciencedirect.com/science/article/pii/S235291482100068XImmunoinformaticsMulti-epitope vaccineSARS-CoV-1SARS-CoV-2Molecular dynamics simulation |
| spellingShingle | Md. Tahsin Khan Md. Jahirul Islam Arpana Parihar Rahatul Islam Tarhima Jahan Jerin Rupali Dhote Md. Ackas Ali Fariha Khan Laura Mohammad A. Halim Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2 Informatics in Medicine Unlocked Immunoinformatics Multi-epitope vaccine SARS-CoV-1 SARS-CoV-2 Molecular dynamics simulation |
| title | Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2 |
| title_full | Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2 |
| title_fullStr | Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2 |
| title_full_unstemmed | Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2 |
| title_short | Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2 |
| title_sort | immunoinformatics and molecular modeling approach to design universal multi epitope vaccine for sars cov 2 |
| topic | Immunoinformatics Multi-epitope vaccine SARS-CoV-1 SARS-CoV-2 Molecular dynamics simulation |
| url | http://www.sciencedirect.com/science/article/pii/S235291482100068X |
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