Table 4.
Binding energy data of secondary metabolites docked in pancreatic lipase.
| Sr No. | Compound Name | Binding Energy kcal/mol | Interactions with Amino Acid Residues of 1LPB | |
|---|---|---|---|---|
| Hydrogen Bonding | Non Bonding | |||
| 1 | Myricetin | −15.1097 | PHE77, HIS151, TYR114, ALA260, ARG256 | SER152, HIS263, ILE78, ALA260, ALA259, ARG256 |
| 2 | Curculigoside B | −12.6517 | TYR114, PHE77, HIS151, ASP79 | PHE77, PHE215, HIS263, ARG256, ILE78, SER152, GLY76, ALA260 |
| 3 | Quinic acid | −11.3489 | PHE215, ALA260, SER152 | |
| 4 | Sodium ferulate | −10.8178 | TYR114, HIS263 | ALA260, ILE78, PHE77, HIS151, ASP79, LEU264 |
| 5 | 2-Hydroxy-succinicacid | −11.1306 | PHE77 | PHE77, SER152 |
| 6 | Daphnetin | −11.0778 | PHE77, HIS263, HIS151, ASP79 | SER152, ALA260, LEU264, ILE78 |
| 7 | Isomangiferin | −16.2939 | SER152, TYR114, HIS151, ALA259 | HIS151, ALA259, PHE215, ALA260. ILE78, ARG256, LEU264 |
| 8 | Apocynoside 1 | −12.9674 | ARG256 | ARD256, 1LE78, HIS151, PHE215, SER152 |
| 9 | Lappaol C | −10.8984 | TYR114, PHE215, ARG256, TRP252, ALA259, ALA260, ILE78, ASP79, LEU264 | |
| 10 | Icariside B4 | −12.2148 | ARG256, GLY76 | PHE77, ALA260, ALA259, PHE215 |
| 11 | Kempferol-3,7-diglucoside | −12.3240 | TYP114, PHE215, PHE77, ARG256, ALA260, PRO180 | |
| 12 | (−)-Olivil-4′-O-β-d-glucopyranoside | −11.0636 | ARG256 | ARG256, TRP252, PHE215, ALA260, ALA260, THR255, ASP79, HIS263, TYR114 |
| 13 | Kempferol-3-O-β-d-glucoside-7-O-α-l-arabinofuranoside | −14.0556 | HIS151, ALA259, ARG256, ASP79 | ALA259, ARG256, PHE77, GLY76, ALA260, ILE78 |
| 14 | Nortrachelogenin-5′-C-β-glucoside | −12.2669 | PHE77 | SER152, HIS151, THR255, ALA259 |
| 15 | Isovitexin-3″-O-glucopyranoside | −12.9536 | SER152 | ARG256, ALE78, ALA260, ALA259 |
| 16 | Kempferol-3-O-β-d-glucopyranoside | −12.8289 | SER152, ALA259, GLY76 | ALA259, LEU264, ALA260, 1LE78, ARG256 |
| 17 | Kempferol-3-O-rhamnoside | −13.9530 | SER152, TYR267 | PHE215, TYR114, ALA259, ILE78, ARG256, ALA260, LEU264 |
| 18 | Luteolin-7-O-β-d-(6″-acetyl)-glucopyranoside | −13.9305 | PHE77, HIS151, THR255, ARG256 | ARG256, PHE215, ILE78, LUE264, SER152, GLY76 |
| 20 | Bruceine B | −8.6208 | PHE77, HIS263 | HIS263, SER152, ALA260, LEU264, ILE78 |
| 21 | Oxo-dihydroxy-octadecenoic acid | −11.6910 | PHE77, ASP79 | TRP252, ARG256, ILE78, HIS263, HIS151, LEU264, ALA260, PHE215 |
| 22 | Orlistat (Standard drug)) | −9.1309 | PHE77, TYR114 | TYR114, SER152, PRO180, PHE215, ILE78, ALA260, ARG256, ALA259, LEU264 |