Table 7.
Summary of docking analysis with SCH1 protein (PDB ID 4XWX).
| Sr. No. | Ligand | Dock score | Interacting residues | Bond type | Bond angle |
|---|---|---|---|---|---|
| 1 | Riboflavin | −13.553 | ARG 74 | Pi cation | 5.25 |
| Pi Pi stacking | 4.72 | ||||
| ILE 150 | HB | 1.68 | |||
| ALA 153 | HB | 1.84 | |||
| SER 151 | HB | 1.95 | |||
| HB | 2.19 | ||||
| 2 | Niacin | −11.0861 | PHE 198 | Pi-Pi Stacking | 4.93 |
| 3 | Ascorbic acid | −8.3129 | ALA 153 | HB | 2.20 |
| HB | 1.90 | ||||
| SER 151 | HB | 1.58 | |||
| HB | 1.88 | ||||
| 4 | Thiamine | −8.2065 | ALA 153 | HB | 1.53 |
| PHE 198 | Pi-Pi Stacking | 4.09 | |||
| ILE 150 | HB | 1.73 | |||
| 5 | Quercetin 3,3′ diglucoside | −6.2583 | GLY 195 | HB | 1.94 |
| ALA 153 | HB | 1.58 | |||
| ILE 191 | HB | 2.10 | |||
| HB | 2.49 | ||||
| PHE 198 | Pi – Pi Stacking | 5.06 | |||
| SER 151 | HB | 2.24 | |||
| ILE 150 | HB | 1.61 | |||
| HB | 1.75 | ||||
| 6 | Cyanidine 3, 5′ diglucoside | −4.9771 | GLU 199 | Salt Bridge | 2.92 |
| PHE 198 | Pi Pi Stacking | 4.73 | |||
| ALA 153 | HB | 2.15 | |||
| HB | 2.17 | ||||
| SER 151 | HB | 1.84 | |||
| WATER | HB | 2.43 | |||
| ILE 150 | HB | 1.81 | |||
| HB | 1.77 | ||||
| 7 | Campesterol | −4.5453 | ALA 153 | HB | 1.92 |
| 8 | Beta sitosterol | −1.7076 | ILE 191 | HB | 1.95 |
| 9 | 9 Decynoic acid | −1.6636 | ARG 74 | Salt Bridge | 4.96 |
| 10 | 8 nonynoic acid | −1.5286 | ARG 74 | Salt Bridge | 4.96 |
| 11 | Stigmasterol | −1.0801 | No interaction | ||
| 12 | Quercetin 3,4′ diglucoside | 0.3325 | GLY 155 | HB | 2.43 |
| WATER | HB | 2.17 | |||
| ALA 153 | HB | 1.88 | |||
| HB | 2.07 | ||||
| HB | 2.33 | ||||
| SER 151 | HB | 2.02 | |||
| PHE 198 | Pi Pi Stacking | 5.32 | |||
| GLY 195 | HB | 2.26 | |||
| 13 | Beta rosasterol | 0.3474 | No interaction | ||
| 14 | Methyl non-8-ynoate | 0.477 | |||
| 15 | Methyl Dec-9-ynoate | 1.0452 | |||
| 16 | Quercetin 3,7 diglucoside | 2.2611 | WATER | HB | 1.14 |
| HB | 0.61 | ||||
| HB | 2.50 | ||||
| ILE 150 | HB | 1.76 | |||
| HB | 1.66 | ||||
| SER 151 | HB | 1.76 | |||
| ARG 74 | Pi Cation | 3.84 | |||
| 17 | Methyl 8-oxooctadec-9-ynoate | 3.4243 | No Interaction | ||
| 18 | Methyl malvalate | 5.8575 | |||
| 19 | Methyl Sterculate | 6.8808 | |||
| 20 | (9) Methyl (E)-11-methoxy-9-oxononadec-10-enoate | 7.7443 | |||
| 21 | Cyanidin 3-sophoroside-5-glucoside | 8.5222 | |||
| 22 | Orlistat | 10.3508 | ALA 153 | HB | 1.86 |
Orlistat, as only standard drug used in market is used as standard reference for docking studies. Hence the docking result of orlistat in all tables is bold for ease of comparison.