Evidence-Based Complementary and Alternative Medicine / 2024 / Article / Tab 1 / Research Article
Potential JAK2 Inhibitors from Selected Natural Compounds: A Promising Approach for Complementary Therapy in Cancer Patients Table 1 Gibbs free energy of binding and inhibition constant values between the tested flavonoids, anthraquinones, cinnamic acids, control inhibitors, and JAK2 ATP-binding cleft.
PubChem entry Ligand name Inhibition constant (A) Flavonoids 5281675 Orientin −14.49 23.81 pM 44258844 Kaempferol 3-rutinoside-4′-glucoside −12.54 643.71 pM 5280441 Vitexin −12.07 1.42 nM 5280804 Isoquercitrin −11.69 2.68 nM 5353915 Quercetin-3-rhamnoside −11.16 6.64 nM 5280459 Quercitrin −11.03 8.29 nM 5318767 Nicotiflorin −10.86 10.88 nM 10095180 Kaempferol 7-O-glucoside −10.68 14.89 nM 5282102 Astragalin −10.62 16.45 nM 5280637 Cynaroside −10.40 23.77 nM 5280704 Apigenin-7-glucoside −10.19 33.67 nM 44258853 Kaempferol 3-rutinoside-7-sophoroside −10.02 44.96 nM 5280805 Rutin −9.97 49.29 nM 72936 Sophoraflavanone G −9.79 66.64 nM 5281600 Amentoflavone −9.66 83.58 nM 471 Dihydroquercetin −9.55 99.31 nM 5280544 Herbacetin −9.45 117.75 nM 5280343 Quercetin −9.16 191.44 nM 9911508 Astragarin −9.05 232.52 nM 442664 Vicenin-2 −8.95 273.18 nM 439533 Taxifolin −8.81 348.58 nM 5281672 Myricetin −8.70 419.29 nM 5281654 Isorhamnetin −8.51 577.45 nM 5316673 Afzelin −8.41 681.83 nM 5281614 Fisetin −8.35 752.61 nM 5281612 Diosmetin −8.33 783.91 nM 5281670 Morin −8.15 1.05 μ M 5280445 Luteolin −8.07 1.22 μ M 5280681 3-O-Methylquercetin −7.85 1.77 μ M 25201019 Ponciretin −7.82 1.86 μ M 5280863 Kaempferol −7.80 1.93 μ M 5317435 Fustin −7.75 2.97 μ M 638278 Isoliquiritigenin −7.63 2.55 μ M 124052 Glabridin −7.49 3.24 μ M 5281607 Chrysin −7.48 3.30 μ M 1203 Epicatechin −7.39 3.82 μ M 5280443 Apigenin −7.39 7.12 μ M 72281 Hesperetin −7.38 3.90 μ M 639665 XanthohuMol −7.30 4.44 μ M 5318998 Licochalcone A −7.13 5.96 μ M 9064 Catechin −7.10 6.23 μ M 14309735 Xanthogalenol −6.92 8.51 μ M 443639 Epiafzelechin −6.81 10.11 μ M 629440 Hemileiocarpin −6.71 12.06 μ M 10680 Flavone −5.86 50.71 μ M 5280378 Formononetin −5.73 63.22 μ M (B) Anthraquinones 442731 Pulmatin (chrysophanol-8-0-glucoside) −10.76 13.07 nM 99649 Emodin-8-glucoside −10.71 14.02 nM 126456371 Aloe emodin 8-glucoside −8.89 305.84 nM 6683 Purpurin −8.48 549.18 nM 3220 Emodin −8.43 659.07 nM 10207 Aloe-emodin −8.17 1.02 μ M 10208 Chrysophanol −8.05 1.26 μ M 10168 Rhein −8.04 1.28 μ M 3663 Hypericin −7.97 1.43 μ M 361510 Emodic acid −7.88 1.68 μ M 10459879 Sennidin B −7.86 1.74 μ M 10639 Physcion −7.79 1.94 μ M 2950 Danthron −7.77 2.02 μ M 6293 Alizarin −7.68 2.35 μ M 101286218 Rhodoptilometrin −7.49 3.25 μ M 3083575 Obtusifolin −6.58 15.00 μ M 160712 Nordamnacanthal −6.36 21.69 μ M 92826 Sennidin A −6.22 27.43 μ M 124062 Rubiadin −6.15 31.02 μ M 442753 Knipholone −6.11 146.75 μ M 2948 Damnacanthal −5.67 70.16 μ M (C) Cinnamic acids 1794427 Chlorogenic acid −11.87 1.98 nM 6124212 Cynarin −11.87 1.99 nM 5281792 Rosmarinic acid −10.48 20.66 nM 5281759 Caffeic acid 3-glucoside −8.06 1.24 μ M 5281787 Caffeic acid phenethyl ester −7.84 1.99 μ M 637540 o-Coumaric acid −6.29 24.45 μ M 5372945 N-p-coumaroyltyramine −6.28 24.94 μ M 637775 Sinapinic acid −5.65 72.61 μ M 689043 Caffeic acid −5.63 75.13 μ M 445858 Ferulic acid −5.23 145.82 μ M 444539 Cinnamic acid −4.97 228.75 μ M 637542 p-Coumaric acid −4.88 264.73 μ M (D) Control inhibitors 25126798 Ruxolitinib −6.33 23.01 μ M 5494425 1ZA −6.55 15.89 μ M
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; μ M, micromolar.
