Table 1.
AutoDock Vina-calculated affinities obtained for docking of natural bioactive compounds on iNOS.
| Compound | Natural source [References] | 3E7G 1NSI Affinity score (Kcal/mol) a | |
|---|---|---|---|
| Cyanidin-3-rutinoside | Raspberry, cherries [23,24] | −9.3 ± 0.0 | −9.5 ± 0.0 |
| Silibinin | Milk thistle [25,26] | −9.5 ± 0.0 | −9.2 ± 0.0 |
| Cyanidin-3-sambubioside | Peanut [27] | −9.2 ± 0.0 | −8.5 ± 0.0 |
| Malvidin-3-arabinoside | Blueberries [28] | −8.3 ± 0.0 | −9.2 ± 0.0 |
| Malvidin-3-galactoside | Berries [29] | −7.9 ± 0.0 | −9.1 ± 0.0 |
| Petunidin-3-arabinoside | Bilberry [30] | −8.5 ± 0.0 | −9.0 ± 0.0 |
| Resveratrol | Grape skins [31] | −8.9 ± 0.0 | −7.5 ± 0.0 |
| Cyanidin | Strawberries [32] | −8.9 ± 0.1 | −7.1 ± 0.0 |
| Delphinidin-3-arabinoside | Blueberries [28] | −8.2 ± 0.0 | −8.8 ± 0.0 |
| Petunidin-3-glucoside | Blueberries [28] | −8.1 ± 0.0 | −8.8 ± 0.0 |
| Peonidin-3-glucoside | Black rice [33] | −8.4 ± 0.0 | −8.6 ± 0.0 |
| Malvidin-3-glucoside | Berries [29] | −8.1 ± 0.0 | −8.6 ± 0.0 |
| Apigenin | Celery [34] | −8.4 ± 0.0 | −7.7 ± 0.0 |
| Carnosol | Rosemary [35] | −8.6 ± 0.0 | −7.4 ± 0.0 |
| Delphinidin | Dark berries [36] | −8.6 ± 0.0 | −7.0 ± 0.0 |
| Proanthocyanidin | Berries [37] | −8.5 ± 0.0 | −8.5 ± 0.0 |
| Epigallocatechin-3-gallate | Green tea [38] | −8.3 ± 0.0 | −8.3 ± 0.0 |
| Cyanidin-3-galactoside | Lingonberry [39] | −8.3 ± 0.0 | −8.1 ± 0.0 |
| Delphinidin-3-glucoside | Berries [29] | −8.1 ± 0.0 | −8.3 ± 0.0 |
| Quercetin | Broccoli [40] | −8.3 ± 0.0 | −7.8 ± 0.0 |
| Cyanidin-3-glucoside | Black rice [33] | −8.2 ± 0.0 | −8.1 ± 0.0 |
| Pelargonidin-3-glucoside | Strawberries [41] | −8.0 ± 0.0 | −8.1 ± 0.0 |
| Curcumin | Curcuma [42] | −8.1 ± 0.1 | −7.8 ± 0.1 |
| Kaempferol | Broccoli [40] | −8.1 ± 0.0 | −7.7 ± 0.0 |
| 5-Hydroxy-3,6,7,8,3',4-hexamethoxyflavone | Citrus peel [43] | −8.1 ± 0.0 | −6.5 ± 0.0 |
| All-trans-retinoic acid | Carrot [44] | −8.0 ± 0.1 | −7.8 ± 0.0 |
| Naringenin | Citrus peel [45] | −8.0 ± 0.0 | −7.4 ± 0.0 |
| Pterostilbene | Blueberries [46] | −7.9 ± 0.0 | −7.3 ± 0.0 |
| Tangeretin | Citrus peel [47] | −7.5 ± 0.0 | −7.0 ± 0.0 |
| Genistein | Soybean [48] | −7.5 ± 0.1 | −6.9 ± 0.0 |
| Docosahexaenoic acid | Fish and fish oil [49] | −6.4 ± 0.1 | −7.5 ± 0.1 |
| Epicatechin | Green tea [38] | −7.3 ± 0.0 | −7.3 ± 0.0 |
| [6]-Shogaol | Ginger [50] | −7.2 ± 0.1 | −7.2 ± 0.0 |
| [6]-Gingerol | Ginger [50] | −7.1 ± 0.1 | −6.9 ± 0.0 |
| Eicosapentaenoic acid | Fish and fish oil [49] | −6.3 ± 0.1 | −7.1 ± 0.1 |
| Phenethylisothiocyanate | Cabbage [51] | −6.1 ± 0.0 | −6.1 ± 0.0 |
| Lycopene | Tomato [52] | −6.1 ± 0.2 | −4.0 ± 0.2 |
| Benzylisothiocyanate | Cabbage [51] | −6.0 ± 0.0 | −5.8 ± 0.0 |
| Menthone | Mentha [53] | −5.8 ± 0.0 | −4.7 ± 0.0 |
| Sulforaphane | Cabbage [54] | −4.8 ± 0.0 | −4.7 ± 0.0 |
| β-Carotene | Carrot [55] | −4.8 ± 0.1 | −0.5 ± 0.4 |
| Lutein | Spinach and eggs [56] | −3.5 ± 0.0 | −1.8 ± 0.9 |
| Mean affinity (kcal/mol) | −7.6 ± 0.2 | −7.3 ± 0.3 | |
| AR-C95791(Inhibitor-iNOS) | −8.4 ± 0.0 | −6.9 ± 0.0 | |
| L-Arginine (Substrate- iNOS) | −5.9 ± 0.0 | −6.4 ± 0.0 | |
a Mean AutoDock Vina affinity value obtained after 10 docking runs per ligand.