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Beni-Suef University Journal of Basic and Applied Sciences

Table 5 Calculated energy binding for the compound against the catalytic binding site receptor of COX-1 receptor

From: Sterols and flavonoids in strawberry calyx with free radical scavenging, anti-inflammatory, and molecular dynamic study

Energy components (kcal/mol)

Complex

ΔEvdW

ΔEelec

ΔGgas

ΔGsolv

ΔGbind

Chrysin

− 38.57 ± 0.12

− 19.82 ± 0.36

− 53.94 ± 0.51

19.88 ± 0.22

− 38.50 ± 0.16

β-Sitosterol-d-glucoside

− 75.712 ± 0.17

− 20.159 ± 0.419

− 95.87 ± 0.39

16.27 ± 0.19

− 79.59 ± 0.27

  1. ∆EvdW van der Waals energy, ∆Eele electrostatic energy, ∆Gsolv solvation free energy, ∆Gbind calculated total binding free energy
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