title: Computer aided prediction and identification of potential epitopes in the receptor binding domain (RBD) of spike (S) glycoprotein of MERS-CoV.
abstract: Middle East Respiratory Syndrome Coronavirus (MERS-CoV) belongs to the coronaviridae family. In spite of several outbreaks in the very recent years, no vaccine against this deadly virus is developed yet. In this study, the receptor binding domain (RBD) of Spike (S) glycoprotein of MERS-CoV was analyzed through Computational Immunology approach to identify the antigenic determinants (epitopes). In order to do so, the sequences of S glycoprotein that belong to different geographical regions were aligned to observe the conservancy of MERS-CoV RBD. The immune parameters of this region were determined using different in silico tools and Immune Epitope Database (IEDB). Molecular docking study was also employed to check the affinity of the potential epitope towards the binding cleft of the specific HLA allele. The N-terminus RBD (S367-S606) of S glycoprotein was found to be conserved among all the available strains of MERS-CoV. Based on the lower IC50 value, a total of eight potential T-cell epitopes and 19 major histocompatibility complex (MHC) class-I alleles were identified for this conserved region. A 9-mer epitope CYSSLILDY displayed interactions with the maximum number of MHC class-I molecules and projected the highest peak in the B-cell antigenicity plot which concludes that it could be a better choice for designing an epitope based peptide vaccine against MERSCoV considering that it must undergo further in vitro and in vivo experiments. Moreover, in molecular docking study, this epitope was found to have a significant binding affinity of -8.5 kcal/mol towards the binding cleft of the HLA-C*12:03 molecule.
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Dhaka, Bangladesh.
authors.forename: Mohammad Tuhin
authors.initials: MT
authors.lastname: Ali
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Dhaka, Bangladesh.
authors.forename: Mohammed Monzur
authors.initials: MM
authors.lastname: Morshed
authors.affiliation: Laboratory Science Division, International Centre for Diarrhoeal Disease Research, Dhaka, Bangladesh.
authors.forename: Md Amran
authors.initials: MA
authors.lastname: Gazi
authors.affiliation: Laboratory Science Division, International Centre for Diarrhoeal Disease Research, Dhaka, Bangladesh.
authors.forename: Md Abu
authors.initials: MA
authors.lastname: Musa
authors.affiliation: Laboratory Science Division, International Centre for Diarrhoeal Disease Research, Dhaka, Bangladesh.
authors.forename: Md Golam
authors.initials: MG
authors.lastname: Kibria
authors.affiliation: Laboratory Science Division, International Centre for Diarrhoeal Disease Research, Dhaka, Bangladesh.
authors.forename: Md Jashim
authors.initials: MJ
authors.lastname: Uddin
authors.affiliation: Laboratory Science Division, International Centre for Diarrhoeal Disease Research, Dhaka, Bangladesh.
authors.forename: Md Anik Ashfaq
authors.initials: MA
authors.lastname: Khan
authors.affiliation: Bioinformatics Lab, QIMR Berghofer Medical Research Institute, Brisbane, Queensland, Australia ; School of Medicine, The University of Queensland (UQ), Brisbane, Queensland, Australia.
authors.forename: Shihab
authors.initials: S
authors.lastname: Hasan
keywords: Epitope; HLA ligand; MERS-CoV; Receptor Binding Domain; Spike glycoprotein