Table 4.

The details of molecular docking results, including docking score (kcal/Mol), interacting amino acids, and various types of interactions involved in the binding of potential Peptides (epitopes)to HLA molecules.

Peptides + HLA molecules	Docking score (kcal/Mol)	Interacting residues	Interaction types
CD + 8 T-cell peptides interactions
LTDEMIAQY + HLA-B*53:01	−9.54	LYS-146, TYR-84, ASN-77, GLU-76, THR-73, ASN-70, ARG-97 and TYR-99	Salt bridges, hydrogen bond, Pi-cation, Pi-anion, Pi-Pi stacked and Akyl
WTAGAAAYY + HLA-B*44:03	−8.80	GLU-76, THR-80, ALA-81, ILE-95, ASP-116, TYR-123, LYS-146, TRP-147, ALA-158, LEU-163 and GLU-166	Salt bridges, hydrogen bond, Pi-cation, Pi-anion, Pi-Pi stacked, Amide-Pi stacked and Pi-Akyl
WMESEFRVY + HLA-B*44:03	−9.22	THR-73 GLU-76 ARG-83, TYR-84, ARG-97, ASP-114, ASP-116, LYS-146 TRP-147, ALA-149, ALA-150 and LEU-156	Hydrogen bond, Pi-Pi stacked and Pi-Akyl
CD + 4 T-cell peptides interactions
IRASANLAA + HLA-DRB1*01:01	−10.63	GLN-09, PHE-32, PHE-54, ASN-62, LEU-67, GLN-70, ARG-71 and TYR-78	Hydrogen bond, Pi-Sigma, Akyl and Pi-Akyl
VKQLSSNFG + LA-DRB1*01:01	−8.74	GLN-09, PHE-13, GLY-58, TYR-60, TRP-61, ASN-62, GLN-64, VAL-65, ASN-69, ARG-71 and TYR-78	Hydrogen bond, Akyl and Pi-Akyl
FAMQMAYRF + HLA-DRB1*01:01	−8.59	PHE-13, PHE-24, SER-53, GLY-58, ASN-62, VAL-65, GLN-70, ARG-71, THR-77, TRY-78, ASN-82 and VAL-85	Hydrogen bond, Pi-cation, Pi-sulfur, Pi-Pi T-shaped and Pi-Akyl
FGAGAALQ + HLA-DRB1*01:01	−9.28	ILE-07, GLN-09, ILE-31, SER-53, ASN-62, VAL-65, GLN-70, ARG-71, ALA-74 and ASN-82	Salt bridges, hydrogen bond, Akyl and Pi-Akyl
FGAISSVLN + HLA-DRB1*01:01	−12.19	GLN-09, PHE-13, PRO-56, TYR-60, TRP-61, ASN-62, LEU-67, ASN-69, GLU-71, ALA-74, LYS-75, LYS-75, ATG-76 and TYR-78	Salt bridges, hydrogen bond, Pi-Pi stacked, Pi-Pi T-shaped and Akyl and Pi-Akyl