Table 3. Molecular interaction analysis of the seaweed compounds at the active site of α-glucosidase
Compound |
Binding energy (kcal/mol) |
Number of hydrogen bonds |
Residues involved in hydrogen bonds |
Residues involved in hydrophobic bonds |
π-π interactions |
IC50 |
Phlorofucofuroeckol-A |
-10.5 |
5 |
Asp1157, Arg1510, Tyr1251, Asp1420, Leu1367 |
Trp1369 |
Tyr1251 |
1.37 |
Dieckol |
-9.6 |
|
Arg1510, Gly1588, Thr1586, Asp1157 |
- |
Phe1559 |
10.8 |
7-phloroeckol |
-9.2 |
4 |
Asp1526, Asp1420, Arg1510, Gly1365 |
Met1421 |
- |
6.13 |
Eckol |
-8.7 |
4 |
Arg1510, Asp1526, Asp1420, Thr1586 |
Met1421 |
- |
11.16 |
Dioxinodehydroeckol |
-8.3 |
4 |
Asp1157, Asp1420, Asp1279 |
Phe1560, Phe1559, Trp1355 |
- |
34.6 |
Phloroglucinol |
-5.4 |
4 |
His1584, Asp1526, Arg1510, Asp1279 |
- |
Phe1559 |
141.18 |
Acarbose |
-8.7 |
9 |
His1584, Asp1279, Asp1526, Arg1510, Asp1157 |
- |
- |
9.9 |
Note. *IC50 values adapted from Moon et al. [23].