Table 3 Shows the calculated energy binding for the identified compounds against the main protease of SARS-CoV-2 (Mpro) protein.

From: Combating COVID-19 and its co-infection by Aspergillus tamarii SP73-EGY using in vitro and in silico Studies

Energy Components (kcal/mol)

Complex

ΔEvdW

ΔEelec

ΔGgas

ΔGsolv

TΔS

ΔGbind

Hexadecanoic acid

-33.09 ± 0.25

-3.72 ± 0.38

-36.82 ± 0.47

9.94 ± 0.29

-16.23 ± 0.18

-26.87 ± 0.26

Kojic acid

-35.88 ± 0.22

-18.12 ± 0.79

-15.96 ± 0.37

18.04 ± 0.49

-21.11 ± 0.41

-34.01 ± 0.21

Octanoic acid

-6.82 ± 0.27

-2.72 ± 0.60

-9.55 ± 0.51

4.58 ± 0.89

-14.23 ± 0.30

-14.97 ± 0.53

4(4-Methylbenzylidene)- cyclohexane-1,3-dione

-7.48 ± 0.33

-2.95 ± 0.19

-10.44 ± 0.49

5.74 ± 0.26

-10.21 ± 0.26

-12.69 ± 0.24

  1. ∆EvdW = van der Waals energy; ∆Eele = electrostatic energy; ∆Gsolv = solvation free energy; ∆Gbind = calculated total binding free energy; ΔTS = ∆Gbind = calculated total binding free energy, TΔS (entropy contribution term), T = temperature (298.15 K).
Back to article page