Table 1 MM-PBSA analysis of TβR-I binding to TGF-β1/TβR-II in the presence and absence of GAGs.

From: Sulfated Hyaluronan Derivatives Modulate TGF-β1:Receptor Complex Formation: Possible Consequences for TGF-β1 Signaling

System

ΔG, kcal/mol

**ΔGelect, kcal/mol

ΔGK40, kcal/mol

TGF-β1/TβR-II/TβR-I

−68.9 ± 12.5

−301.3 ± 28.9

0.2

TGF-β1/TβR-II/HAdp4/TβR-I*

−63.3 ± 12.9

−415.9 ± 35.4

0.0

TGF-β1/TβR-II/HAdp8/TβR-I

−83.1 ± 9.6

−435.3 ± 39.1

−3.3

TGF-β1/TβR-II/HA463′dp4/TβR-I

−83.1 ± 8.4

−420.0 ± 48.1

−2.7

TGF-β1/TβR-II/HA463′dp8/TβR-I

−84.9 ± 12.7

−451.1 ± 76.7

−2.9

  1. *GAG did not behave stable in the MD and dissociated; **Electrostatic component.