Research Article

Combined QM/MM Study of Thyroid and Steroid Hormone Analogue Interactions with 𝛼 v 𝛽 3 Integrin

Table 1

The interaction energy between the ligands (Figure 2) and the protein (or water). Numbers in parenthesis indicate the interaction energy of the ligand bound in the protein relative to the interaction energy of this molecule in water. The interaction energy is calculated as a difference between the energy of the ligand bound in the protein (or water) and the energy of this molecule in the gas phase, for the optimal geometry of this molecule bound in the protein (water) and the gas phase, respectively.

LigandsInteraction energy (kcal/mol)
ProteinWater
Mg2+ Ca2+

cis-Resveratrol−49 (−6)−63 (−19)−44
trans-Resveratrol−59 (−14)−65 (−20)−45
cis-Stilbene−48 (−19)−53 (−24)−29
trans-Stilbene−45 (−12)−48 (−20)−32
Estradiol−124 (−72)−60 (−8)−52
GC-1−77 (−13)−96 (−33)−63
T3−109 (−60)−84 (−35)−49
T4−75 (−27)−62 (−14)−48
T4ac−60 (−15)−59 (−14)−44