Table 4.

Docking of OAPEs with a balanced cytokine response to HLA-A*02 and HLA-DRB1 MHC alleles

Peptide epitopes	Hex energy score for HLA-A*02 binding (Kcal/mol)	Hex energy score for HLA-DRB1 binding (Kcal/mol)
YVYSRVKNL (Envelope protein)	− 462.20	− 509.94
FVVFLLVTL (Envelope protein)	− 508.04	− 526.18
FLAFVVFLL (Envelope protein)	− 535.93	− 547.52
VLLFLAFVV (Envelope protein)	− 573.26	− 527.08
FLLVTLAIL (Envelope protein)	− 538.32	− 497.75
FAYANRNRF (Membrane Protein)	− 478.24	− 485.4
FLFLTWICL (Membrane Protein)	− 505.28	− 508.96
FVLAAVYRI (Membrane Protein)	− 525.38	− 564.92
FLWLLWPVT (Membrane Protein)	− 485.5	− 507.69
VVFLHVTYV (Spike protein)	− 477.96	− 499.42
WTFGAGAAL (Spike protein)	− 464.22	− 477.17
LTYTGAIKL Nucleocapsid (N) phosphoprotein	− 512.19	− 499.52

The straightened peptide and the MHC obtained from pepATTRACT server were docked on to Hex. These overlapping peptides were docked against HLA-A*02 allele (PDB ID-1S9Y) and HLA DR B1 allele (PDB ID- 4mcz). The energy score of control peptide was −560.06 for HLA-A*02 and −696.0 for HLA-DRB1*01:01. The maximum energy score of −573.26 and −564.92 was observed for peptide‘VLLFLAFVV’ of Envelope (E) protein docked to HLA-A*02 and peptide‘FVLAAVYRI’ of Membrane (M) protein docked to HLA-DRB1*01:01 respectively