Table 1.
Binding affinity and hydrogen bonding of the ligands presented in HPTLC with pancreatic lipase (1ETH).
| Herbal names | Ligands | Binding affinity (kcal/mol) | Conventional hydrogen bond (Amino acid) | Bond length (Å) |
|---|---|---|---|---|
| Green tea | EGCG | -9.5 | TYR115(Chain A) | 5.51 |
| HIS152(Chain A) | 4.38 | |||
| ASP80(Chain A) | 3.58 | |||
| Green tea | ECG | -9.4 | HIS152(Chain C) | 4.41 |
| GLY77(Chain C) | 3.07 | |||
| Green tea | EC | -9.6 | GLY77(Chain A) | 3.17 |
| Green tea | Caffeine | -6.6 | ARG257(Chain C) | 4.12 |
| Lotus Leaf/Sophorae flos | Rutin | -8.7 | GLU303(Chain C) | 5.49 |
| VAL322(Chain C) | 5.49 | |||
| ASN320 ((Chain C,2 BONDS) | 4.61; 3.13 | |||
| Gardeniae fructus | Crocin | -10 | GLN220 (Chain C) | 5.13 |
| GLN220 (Chain A) | 4.94 | |||
| GLN22(Chain C) | 5.66 | |||
| VAL21(Chain A) | 3.93 | |||
| VAL21(Chain C) | 4.11 | |||
| GLU188 (Chain C) | 4.33 | |||
| ARG191(Chain A) | 6.48 | |||
| Lipase inhibitor | Orlistat | -7.6 | GLY77(Chain A) | 3.26 |
| HIS152(Chain A) | 4.28 | |||
| ASP80(Chain A) | 4.29 | |||
| SER153(Chain A) | 4.64 |