Table 5 Summarized findings from the Docking studies illustrating the interaction between the epitopes and MHC I.

From: Computationally designed multi-epitope vaccine construct targeting the SARS-CoV-2 spike protein elicits robust immune responses in silico

T-cell Epitope

Zdock Score

Rdock

Binding Energy (ΔG)

Kcal/mol

Kd (M)

No. of Inter-molecular contacts

Types of Interactions

T-Ep1

10.1

−4.24

−9.7

7.3e-08

15

SB(1),HB(6 + 1)HI(6)

T-Ep2

12.36

−3.552

−10.4

2.5e-08

13

HB(6),EI(1),HI(6)

T-Ep3

11.86

−9.99

−10.3

2.9e-08

20

EI(8),HB(9 + 1),HI(8)

T-Ep4

11.2

−9.529

−10.3

2.7e-08

17

SB(1),HB(10 + 1),HI(5)

T-Ep5

9.96

−4.630

−8.3

7.5e-07

13

EI(1),HB(5),HI(7)

  1. *T-Ep: T-cell Epitope, Kd: Dissociation constant, EI: Electrostatic interaction, SB: Salt bridge, HB: Hydrogen bond, HI: Hydrophobic interaction.
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