|
Ligand
|
ΔEelectrostatic
|
ΔEvdw
|
ΔGGB
|
ΔGSA
|
ΔGelecb
|
ΔGnpc
|
ΔGMM-GBSA
|
ΔGexptd
|
|---|
|
estrone
|
-4.697
|
-33.641
|
-38.342
|
16.386
|
-43.039
|
-17.255
|
-21.956
|
-14.170
|
|
2,3,4,5-tetrachloro-4'-biphenylol
|
-10.820
|
-34.011
|
-44.831
|
13.439
|
-55.651
|
-20.571
|
-31.391
|
-13.499
|
|
dihydroxymethoxychlorolefin
|
-16.178
|
-35.206
|
-51.385
|
17.346
|
-67.563
|
-17.861
|
-34.039
|
-11.400
|
|
quercetin
|
-64.532
|
-28.019
|
-92.552
|
64.173
|
-157.084
|
36.154
|
-28.378
|
-11.299
|
|
diethylstilbestrol (DES)
|
-13.686
|
-38.031
|
-51.717
|
20.007
|
-65.404
|
-18.024
|
-31.710
|
-11.255
|
|
α-zearalanol
|
-44.887
|
-38.562
|
-83.449
|
48.873
|
-128.336
|
10.311
|
-34.576
|
-10.665
|
|
coumestrol
|
-19.018
|
-39.142
|
-58.160
|
23.885
|
-77.178
|
-15.257
|
-34.275
|
-10.472
|
|
heptyl p-hydroxybenzoate
|
-11.911
|
-30.747
|
-42.658
|
19.749
|
-54.569
|
-10.998
|
-22.910
|
-10.472
|
|
DL-hexestrol
|
-8.448
|
-29.507
|
-37.952
|
18.078
|
-46.400
|
-11.429
|
-19.875
|
-10.256
|
|
dioxybenzone
|
-5.791
|
-35.739
|
-41.530
|
17.046
|
-47.321
|
-18.694
|
-24.485
|
-10.033
|
|
flavanone
|
-4.047
|
-31.029
|
-35.076
|
13.354
|
-39.124
|
-17.675
|
-21.722
|
-9.511
|
|
chalcone
|
-15.359
|
-27.673
|
-43.033
|
18.745
|
-58.392
|
-8.929
|
-24.288
|
-8.766
|
- a Average over 1000 snapshots
- b Total electrostatic contribution: ΔGelec= ΔEelectrostatic+ ΔGGB
- c Total nonpolar contribution: ΔGnp= ΔEvdw+ ΔGSA
- dΔGexpt=RT ln IC50, T = 277K
