Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2

Md Tahsin Khan; Md Jahirul Islam; Arpana Parihar; Rahatul Islam; Tarhima Jahan Jerin; Rupali Dhote; Md Ackas Ali; Fariha Khan Laura; Mohammad A Halim

doi:10.1016/j.imu.2021.100578

Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2

Inform Med Unlocked. 2021:24:100578. doi: 10.1016/j.imu.2021.100578. Epub 2021 Apr 21.

Authors

Affiliations

¹ Division of Infectious Diseases, The Red-Green Research Centre, BICCB, 16 Tejkunipara, Tejgaon, Dhaka, 1215, Bangladesh.
² Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, 3114, Bangladesh.
³ Department of Genetics, Barkatullah University, Bhopal, Madhya Pradesh, 462026, India.
⁴ Department of Biotechnology and Genetic Engineering, Mawlana Bhashani Science and Technology University, Tangail, 1902, Bangladesh.
⁵ Department of Physical Sciences, University of Arkansas-Fort Smith, Fort Smith, AR, USA.

Abstract

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.

Keywords: Immunoinformatics; Molecular dynamics simulation; Multi-epitope vaccine; SARS-CoV-1; SARS-CoV-2.