Table 3 Binding free energy of the simulated inhibitor compounds C3 and C6E.

From: Identification of new pharmacophore against SARS-CoV-2 spike protein by multi-fold computational and biochemical techniques

Complex

MM-GBSA calculations (Unit’s kcal/mol)

Differences (Receptor–Ligand–Complex)

ΔEVDW

ΔEEEL

ΔEGB

ΔESURF

ΔGTOTAL

6M0J

− 92.32 ± 0.14

− 627.31 ± 1.0

668.68 ± 0.94

− 13.47 ± 0.01

− 64.42 ± 0.19

C3

− 41.20 ± 0.12

− 9.90 ± 0.09

18.68 ± 0.09

− 5.60 ± 0.01

− 38.0 ± 0.08

C6E

− 37.75 ± 0.11

− 15.85 ± 0.10

18.17 ± 0.12

− 6.55 ± 0.17

− 41.98 ± 0.08

  1. ΔEEEL, electrostatic energy; ΔEVDW, van der Waals energy; ΔGTOTAL, total binding free energy; ΔEGB, polar solvation energy; ΔESURF, the nonpolar component of the solvation energy.
Back to article page