Potential JAK2 Inhibitors from Selected Natural Compounds: A Promising Approach for Complementary Therapy in Cancer Patients
Table 2
The chemical structures of the top herbal inhibitors identified in this study were compared to the structure of a known JAK2 inhibitor used as a positive control.
Ligand name
Intermolecular energy (kcal/mol)
Total internal energy (kcal/mol)
Torisonal free energy (kcal/mol)
Unbound System’s energy (kcal/mol)
Free binding energy (kcal/mol)
Chemical structure
(A) Flavonoids
Orientin
−8.30
−10.68
+3.58
−0.91
−14.49
Kaempferol 3-rutinoside-4′-glucoside
−4.90
−16.69
+5.97
−3.08
−12.54
Vitexin
−8.74
−7.09
+3.28
−0.49
−12.07
Isoquercitrin
−8.87
−8.93
+3.88
−2.23
−11.69
Quercetin-3-rhamnoside
−7.52
−9.35
+3.28
−2.43
−11.16
Quercitrin
−8.79
−7.68
+3.28
−2.16
−11.03
Nicotiflorin
−7.72
−10.78
+4.77
−2.87
−10.86
Kaempferol 7-O-glucoside
−7.89
−6.81
+2.68
−1.34
−10.68
Astragalin
−7.52
−7.40
+2.68
−1.62
−10.62
Cynaroside
−7.21
−7.55
+2.68
−1.68
−10.40
Apigenin-7-glucoside
−9.16
−5.63
+3.28
−1.32
−10.19
(B) Anthraquinones
Pulmatin
−9.00
−6.23
+2.98
−1.50
−10.76
Emodin-8-glucoside
−9.32
−6.15
+3.28
−1.47
−10.71
(C) Cinnamic acid derivatives
Chlorogenic acid
−6.61
−10.96
+4.18
−1.53
−11.87
Cynarin
−6.26
−13.89
+6.26
−2.02
−11.87
Rosmarinic acid
−8.33
−7.66
+4.47
−1.03
−10.48
(D) Control inhibitor
1ZA
−6.84
−0.28
+0.30
−0.28
−6.55
JAK2, janus-activated kinase 2; 1ZA, 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F] ISOQUINOLINE-7-ONE; pM, picomolar; nM, nanomolar; μM, micromolar. The interaction energies between these compound structures and the enzyme’s active site were also analyzed.
