Table 8. Binding energy and interactions of potential active compounds on PPARD (PDB ID: 5U3Q).
| Hydrogen Bond Interactions | Hydrophobic Interactions | |||||
|---|---|---|---|---|---|---|
| Protein | Ligand | PubChem ID | Symbol | Binding energy (kcal/mol) | Amino Acid Residue | Amino Acid Residue |
| 5U3Q | Hexadecanoic acid, methyl ester | 8181 | E1 | -3.8 | n/a | Pro-362, Tyr-284 |
| Arg-407, Glu-288 | ||||||
| Arg-361,Met-440 | ||||||
| Val-410, Thr-411 | ||||||
| Linoleic acid | 5280450 | E2 | -5.2 | n/a | Val-410, Arg-407 | |
| Met-440, Asp-439 | ||||||
| Thr-411, Tyr-441 | ||||||
| Tyr-284, Asp-360 | ||||||
| Pro-362, Arg-361 | ||||||
| Glu-288 | ||||||
| Methyl linoleate | 5284421 | E3 | -4.2 | n/a | Arg-407, Glu288 | |
| Tyr-284, Pro-362 | ||||||
| Met-440, Thr-411 | ||||||
| Val-410 | ||||||
| Stigmasterol | 5280794 | E4 | -7.3 | Met-440 | Ala-414, Thr-411 | |
| Tyr-441, Asp-360 | ||||||
| Pro-362, Tyr-284 | ||||||
| Val-410 | ||||||
| 25-Oxo-27-norchoresterol | 165617 | E5 | -7.3 | Met-440 | Ala-414, Thr-411 | |
| Tyr-441, Asp-360 | ||||||
| Pro-362, Tyr-284 | ||||||
| Val-410 | ||||||
| Palmitic acid | 985 | E6 | -4.6 | n/a | Tyr-441, Pro-362 | |
| Arg-361, Val-410 | ||||||
| Tyr-284, Glu-288 | ||||||
| Met-440, Thr-411 | ||||||
| Ala-414, Arg-407 | ||||||
| Cholesterol | 5997 | E7 | -7.3 | Met-440 | Val-410, Ala-414 | |
| Tyr-441, Tyr-284 | ||||||
| Asp-360, Arg-361 | ||||||
| Pro-362, Thr-411 | ||||||
| Val-410 | ||||||
| β-sitosterol | 222284 | E8 | -7.4 | Met-440 | Ala-414, Thr-411 | |
| Tyr-441, Asp-360 | ||||||
| Pro-362, Tyr-284 | ||||||
| Val-410 |