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Table 1 Calculated Binding Free Energies in Comparison with Available Experimental Data (All in kcal/mola)

From: Homology modeling, molecular docking, and molecular dynamics simulations elucidated α-fetoprotein binding modes

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

  1. a Average over 1000 snapshots
  2. b Total electrostatic contribution: ΔGelec= ΔEelectrostatic+ ΔGGB
  3. c Total nonpolar contribution: ΔGnp= ΔEvdw+ ΔGSA
  4. dΔGexpt=RT ln IC50, T = 277K