Table 1.
Interaction of active compounds H. sabdariffa with SGLT-1 in ileum L cells.
| Protein | Compound | ΔG | pKi | Hdon | Hacc |
|---|---|---|---|---|---|
| SGLT1: Glucose receptors in ileal L cells | Leucoside (kaempferol-3-O-sambubioside) (flavonoid) | –15.2041 | 20.346 | Ser59; Ser59; Asp189; Tyr263; Ser368; Asn371; Ser372; | Ser59; Tyr263; Asn267; Gln268; Ser368; Ser372 |
| Cyanidin-3-sambubioside | –12.1706 | 10.117 | Asn371; Ser372; | Tyr263; Asn267 | |
| Caffeic acid | –8.4396 | 7.579 | Val288 | Lys285; Ser523 | |
| Epigallocatechin (flavonoid) | –7.2361 | 5.869 | Ser368; Asn371; Ser372 | Gln268; Ser368 | |
| Delphinidin (antosianin) | –9.3861 | 6.267 | Ser59; Asp189; Tyr263 | Asn267; Gln268 | |
| Α-coumarylquinic acid | –7.5621 | 5.213 | Ser368; Asn371; Thr391 | Ser368; Ser372 | |
| 4-metilgallocatechin | –8.7321 | 5.141 | Asn371; Csd233; Leu384; | Gln268 | |
| 5-P-coumarylquine | –10.4872 | 6.139 | Ser59; Csd233; Csd233 | Ser59; Tyr263 | |
| Kaempherol-3-glucoside | –12.4321 | 9.119 | Val288; Asn371; Ser372 | Asn267; Gln268 | |
| Protocatechuic acid glucoside | –9.4764 | 5.929 | Ser59; Asp189; Tyr263; Ser368 | Ser59; Tyr263 | |
| Quercetin-3 glucoside | –8.4872 | 5.739 | Asn371; Thr391 | Lys285; Ser523 | |
| Chlorogenic acid | –9.7845 | 10.058 | Tyr309 | His231; Tyr309 | |
| 5-caffeoylquinic acid | –9.6979 | 12.102 | Lys124; Lys127; Arg273; Arg273; Arg273; Lys383 | ||
| Quercetin | –13.5351 | 14.982 | Glu68; Ala259 | Tyr138 | |
| Myricetin | –11.7756 | 12.820 | Glu88; Asn142; Ser435 | Asn64; Ser435 | |
| Tyliroside | –13.4242 | 10.705 | Ser79; Gly230; Gly230 | His231; Asn240 |
ΔG, mean binding energy; pKi, binding affinity; H don, hydrogen donor; H acc, hydrogen acceptor. Red font: active site receptor.