TABLE 2.
Molecular docking results of food bioactive compounds with COVID-19 main protease (Mpro), papain-like protease (PLpro).
| Source | Compounds | Mpro |
PLpro |
||
| Dock score | Polar contacts | Dock score | Polar contacts | ||
| Cyanobacteria | Phycocyanobilin | −8.6 | Y54, G143, H163, D187, Q189 | −9.8 | D164 (A), R166 (B), Y264 (A) |
| Fruits, vegetables, seeds, and grains | Quercetin | −7.8 | Y54, Q189 | −8 | R166 (B), Q269 (A) |
| Eggs, meat, fruits, and vegetables | Riboflavin | −7.9 | E166, C145, H163, L141, S144 | −8.5 | R166 (A), Y264 (A), Y273 (A) |
| Grapes and berries | Cyanidin | −7.8 | S144, H163 | −7.9 | E161 (A), Y268 (A) |
| Legumes | Daidzein | −7.8 | T26, E166, Q192, T190 | −8.9 | K157 (A), D164 (A), R166 (B), Q174 (B) |
| Legumes | Genistein | −7.6 | E166 | −8.3 | K157 (A), L162 (A), Q174 (B), M208 (B) |
| Green tea | Catechin | −7.3 | L141, H163 | −7.1 | E161 (B), R166(A) |
| Grapes and berries skin | Resveratrol | −7 | L141, H163, D187 | −7.2 | R166 (A), E167 (B), C155 (B) |
| Turmeric | Curcumin | −7 | G143, S144, C145 | −8 | K157 (A), K232 (B), Y264 (A) |
| Microalgae | Astaxanthin | −7 | None | −9.3 | G266 (A), M206 (B) |
| Fruits and vegetables | β-carotene | −6.5 | None | −9.2 | None |
| Chili pepper | Capsaicin | −6.3 | E166, T190, Q192 | −6.5 | K157 (A), M208 (B) |
| Ginger | Gingerol | −6.1 | G143, S144, C145, H163, E166 | −6.4 | R183 (B), E203 (B), R183 (B) |
| Vanilla | Vanillin | −5 | G143, S144, C145, H163, E166 | −5.4 | Y268 (B), Y273 (B), T301 (B) |
| Cloves | Eugenol | −4.9 | L141, G143, S144, C145, H163 | −5.6 | S170 (A), C155 (B) |
| Thyme | Thymol | −4.8 | None | −5.4 | E203 (B) |