Table 1 Binding free energy components of GPER or Bcl-2 in complexes with 6 and 37 (kcal/mol).

From: In silico design and cell-based evaluation of two dual anti breast cancer compounds targeting Bcl-2 and GPER

System

ΔEvdw

ΔEele

ΔGele,sol

ΔGnpol,sol

ΔGbind

GPER-6

− 59.83 ± 4.0

− 28.88 ± 5.0

54.98 ± 3.0

− 7.85 ± 0.4

− 41.52 ± 4.0

GPER-37

− 57.69 ± 3.3

− 15.24 ± 5.3

36.3 ± 4.0

− 6.8 ± 0.40

− 43.5 ± 4.0

Bcl2-6

− 62.87 ± 4.0

− 18.69 ± 4.0

41.01 ± 4.0

− 6.92 ± 0.4

− 47.50 ± 4.0

Bcl2-37

− 54.62 ± 3.0

− 15.42 ± 3.8

33.45 ± 3.0

− 5.96 ± 0.2

− 42.56 ± 3.0

Back to article page