Table 1 Binding free energies and energy components predicted by MM-GBSA method.

From: Integrative analysis of the therapeutic mechanisms of Astragaloside IV in idiopathic pulmonary fibrosis via network pharmacology and molecular validation

System name

AS-IV /PIK3CA

ΔEvdw

− 55.28 ± 3.11

ΔEelec

− 30.54 ± 3.44

ΔGGB

49.27 ± 2.49

ΔGSA

− 7.56 ± 0.34

ΔGbind

− 44.12 ± 2.53

  1. ΔEvdW: van der Waals energy; ΔEelec: electrostatic energy; ΔGGB: electrostatic contribution to solvation; ΔGSA: non-polar contribution to solvation; ΔGbind: binding free energy.
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