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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