Table 2.

The calculated binding free energy, ∆G, in kcal/mol, inhibition constant Ki, the key residues and the number of hydrogen atoms of the docked compounds.

Targets	∆G (Ki)	Key Residues	No. of HB
Carbonic Anhydrase IX
Chlorogenic Acid	−7.30 (4.5 µuM)	His64 (HB), Asn62 (HB), Thr199 (HB), His119 (HB), Glu106 (HB), Pro201 (HB), Trp5 (HB), Leu198, Thr200	8
Gallic Acid	−4.97 (228.8 µM)	Thr199 (HB), His119 (HB), Thr200 (HB), Gln92 (HB), Leu198	4
Cyclooxygenase-1
Carvacrol	−6.03 (38.2 µM)	Met522 (HB), Trp387, Tyr385, Phe381, Leu384, Ile523, Val349, Leu352, Gly526	1