Table 7. Binding energy and interactions of potential active compounds on PPARA (PDB ID: 3SP6).
| Hydrogen Bond Interactions | Hydrophobic Interactions | |||||
|---|---|---|---|---|---|---|
| Protein | Ligand | PubChem ID | Symbol | Binding energy (kcal/mol) | Amino Acid Residue | Amino Acid Residue |
| 3SP6 | Palmitic acid | 985 | D1 | -4.9 | n/a | Glu-251, Val-332 |
| Ile-241, Ala-333 | ||||||
| Thr-279, Val-255 | ||||||
| Tyr-334, Leu-258 | ||||||
| Cys-275 | ||||||
| Hexadecanoic acid, methyl ester | 8181 | D2 | -5.2 | n/a | Ile-317, Ser-323 | |
| Phe-218, Met-220 | ||||||
| Asn-221, Val-324 | ||||||
| Asn-219, Tyr-334 | ||||||
| Ala-333, Thr-279 | ||||||
| Leu-331, Leu-321 | ||||||
| Met-320, Thr-283 | ||||||
| Linoleic acid | 5280450 | D3 | -6 | Ser-323 | Asn-221, Met-320 | |
| Tyr-214 | Val-324, Met-220 | |||||
| Asn-219, Tyr-334 | ||||||
| Thr-279, Leu-331 | ||||||
| Leu-321, Thr-283 | ||||||
| Ile-317 | ||||||
| Methyl linoleate | 5284421 | D4 | -4.8 | n/a | Glu-286, Asn-219 | |
| Gly-335, Tyr-334 | ||||||
| Thr-279, Val-324 | ||||||
| Leu-331, Leu-321 | ||||||
| Ile-317, Met-320 | ||||||
| Met-220, Phe-218 | ||||||
| Thr-283 | ||||||
| Propyleneglycol monoleate | 5365625 | D5 | -5.8 | n/a | Glu-251, Ala-250 | |
| Val-255, Ala-333 | ||||||
| Met-220, Val-324 | ||||||
| Met-320, Tyr-334 | ||||||
| Thr-279, Cys-275 | ||||||
| Leu-254 | ||||||
| β-sitosterol | 222284 | D6 | -6.6 | n/a | Glu-462, Ser-688 | |
| Leu-392, Asn-303 | ||||||
| Val-306, Thr-307 | ||||||
| Lys-310, Tyr-311 | ||||||
| Gly-390, Pro-389 | ||||||
| Arg-465, Asp-466 | ||||||
| 25-Oxo-27-norchoresterol | 165617 | D7 | -6.1 | Lys-345 | Asp-360, Glu-356 | |
| Pro-357, Glu-439 | ||||||
| His-440, Leu-443 | ||||||
| Asp-353 |