Table 3 Binding free energy calculation of p53-AS-IV complex.

From: Integrating bioinformatics and ferroptosis to reveal the protective mechanism of Astragaloside IV on chronic heart failure rats

Energy component

Energy (kcal/mol)

ΔVDWAALS

− 61.81 ± 2.23

ΔEEL

− 39.06 ± 4.8

ΔEGB

62.18 ± 1.34

ΔESURF

− 8.82 ± 0.04

ΔGGAS

− 100.87 ± 5.3

ΔGSOLV

53.35 ± 1.34

ΔTOTAL

− 47.52 ± 5.47

  1. ΔVDWAALS Van der Waals energy, ΔEEL Electrostatic energy, ΔEGB polar solvation free energy, ΔESURF non-polar solvation energy, ΔGGAS energy in the gas phase = ΔVDWAALS + ΔEEL, ΔGSOLV solvation free energy = ΔEGB + ΔESURF, ΔTOTAL total binding free energy = ΔGGAS + ΔGSOLV.
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