Table 2.
Interaction of active compounds of H. sabdariffa with GLP-1R pancreatic cells.
| Protein | Compound | ΔG | pKi | Hdon | Hacc |
|---|---|---|---|---|---|
| GLP-1R: GLP-1 receptor in pancreatic β-cells | Leucoside (kaempferol-3-O-sambubioside) | –14.3186 | 11.855 | Tyr148; Csd233; Glu387 | Tyr148; Arg150; Lys197 |
| Myricetin | –13.6855 | 14.116 | Tyr148; Tyr152; Csd233; Tyr241; Glu364 | Tyr148; Tyr152; Tyr241; Arg310; Arg310; Arg310 | |
| Tiliroside | –13.5443 | 13.082 | Tyr148; Lys147; Csd233; Glu387 | Tyr148 | |
| Cyanidin-3-sambubioside | –12.1706 | 5.117 | Tyr148; Tyr152 | Tyr148; Tyr152; Lys197; Lys197; Lys197 | |
| Caffeic acid | –9.7629 | 9.597 | Tyr152; Tyr152; Thr391 | Tyr152; Tyr152; Lys197; Thr391 | |
| Epigallocatechin | –11.2461 | 10.869 | Tyr152; Tyr152; Asp198; Thr391 | Tyr152; Tyr152; Lys197; Thr391 | |
| Delphinidin | –14.3861 | 11.267 | Tyr148; Csd233; Csd233; Csd233; Leu384; Glu387; Thr391 | Tyr148; Lys197; Thr391 | |
| Α-coumarylquinic acid | –12.5621 | 6.213 | Tyr152; Tyr152; Thr391 | Tyr152; Lys197 | |
| 4-metilgallocatechin | –11.7321 | 5.341 | Tyr152; Lys197; Csd233; Leu384; | Arg310; Arg310 | |
| 5-P-coumarylquine | –10.4872 | 5.139 | Tyr148; Csd233; Csd233 | Tyr152; Lys197; | |
| Kaempherol-3-glucoside | –12.4321 | 6.119 | Tyr148; Csd233; Leu384; Glu387; Thr391 | Tyr148; Arg150; Lys197 | |
| Protocatechuic acid glucoside | –9.1506 | 3.217 | Tyr148; Tyr152 | Tyr148; Lys197; Lys197; Lys197 | |
| Chlorogenic acid (flavonoid) | –12.4111 | 10.534 | Tyr153; Arg190; Arg190; Lys197; Gln234 | ||
| 5-caffeoylquinic acid (flavonoid) | –13.9335 | 9.028 | Glu412 | Arg348; Arg348; Arg1095; Arg1095; Trp1126 | |
| Quercetin | –11.9839 | 8.822 | Gln234; Glu387; Thr391 | Lys197; Arg310; Thr391; Thr391 |
ΔG, mean binding energy; pKi, binding affinity; Hdon, hydrogen donor; Hacc, hydrogen acceptor. Red font: active site receptor.