Table 3. Molecular Docking IFD Scores and MM-GBSA ΔG Binding Free Energies of Ruthenium Complexes and Sorafenib.

Compounds	IFD XP Gscore (kcal/mol)	MM-GBSA ΔG bind (kcal/mol)	glide emodel (kcal/mol)
Ru1S	–8.583	–66.17	–103.735
Ru2S	–10.554	–64.54	–100.927
Ru3S	–10.771	–78.51	–117.996
Ru4S	–7.524	–60.41	–85.799
Ru5S	–6.277	–69.27	–59.830
Ru6S	–10.163	–65.67	–85.368
Ru7S	–5.354	–67.30	–27.392
Ru8S	–9.150	–67.00	–24.458
Sorafenib	–9.812	–60.12	–90.643