Development of an in silico multi-epitope vaccine against SARS-COV-2 by précised immune-informatics approaches

• Published in: Informatics in medicine unlocked Vol. 27; p. 100781
• Main Authors: Al Zamane, Saad, Nobel, Fahim Alam, Jebin, Ruksana Akter, Amin, Mohammed Badrul, Somadder, Pratul Dipta, Antora, Nusrat Jahan, Hossain, Md Imam, Islam, Mohammod Johirul, Ahmed, Kawsar, Moni, Mohammad Ali
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 2021; The Authors. Published by Elsevier Ltd; Elsevier
• Subjects: Codon optimization; Epitopes; In-silico cloning; Molecular docking; Molecular dynamics simulations; SARS-CoV-2; SARS-CoV-2; Epitopes; In-silico cloning; Molecular dynamics simulations; Molecular docking; Codon optimization
• ISSN: 2352-9148; 2352-9148
• DOI: 10.1016/j.imu.2021.100781

The coronavirus family has been infecting the human population for the past two decades, but the ongoing coronavirus called SARS-CoV-2 has posed an enigmatic challenge to global public health security. Since last year, the mutagenic quality of this virus is causing changes to its genetic material. To prevent those situations, the FDA approved some emergency vaccines but there is no assurance that these will function properly in the complex human body system. In point of view, a short but efficient effort has made in this study to develop an immune epitope-based therapy for the rapid exploitation of SARS-CoV-2 by applying in silico structural biology and advancing immune information strategies. The antigenic epitopes were screened from the Surface, Membrane, Envelope proteins of SARS-CoV-2 and passed through several immunological filters to determine the best possible one. According to this, 7CD4+, 10CD8+ and 5 B-cell epitopes were found to be prominent, antigenic, immunogenic, and most importantly, highly conserved among 128 Bangladeshi and 110 other infected countries SARS-CoV-2 variants. After that, the selected epitopes and adjuvant were linked to finalize the multi-epitope vaccine by appropriate linkers. The immune simulation disclosed that the engineered vaccine could activate both humoral and innate immune responses. For the prediction of an effective binding, molecular docking was carried out between the vaccine and immunological receptors (TLRs). Strong binding affinity and good docking scores clarified the stringency of the vaccines. Furthermore, MD simulation was performed within the highest binding affinity complex to observe the stability. Codon optimization and other physicochemical properties revealed that the vaccine would be suitable for a higher expression at cloning level. So, monitoring the overall in silico assessment, we anticipated that our engineered vaccine would be a plausible prevention against COVID-19.