Table 9. Binding energy and interactions of potential active compounds on PPARG (PDB ID: 3E00).
| Hydrogen Bond Interactions | Hydrophobic Interactions | |||||
|---|---|---|---|---|---|---|
| Protein | Ligand | PubChem ID | Symbol | Binding energy (kcal/mol) | Amino Acid Residue | Amino Acid Residue |
| 3E00 | Methyl linoleate | 5284421 | F1 | -5.2 | Tyr-169, Gln-193 | Leu-167, Asp-337 |
| Lys-336, Val-372 | ||||||
| Lys-373, Glu-369 | ||||||
| Tyr-189, Thr-168 | ||||||
| Tyr-192, Arg-350 | ||||||
| Glu-351 | ||||||
| Linoleic acid | 5280450 | F2 | -5.4 | Thr-162, Leu-167 | Arg-202, Asp-166 | |
| Lys-336, Glu-369 | ||||||
| Glu-369, Val-372 | ||||||
| Arg-350, Glu-351 | ||||||
| Gln-193, Lys-354 | ||||||
| Tyr-192 | ||||||
| Palmitic acid | 985 | F3 | -5.2 | Ser-342, Glu-343 | Leu-333, Arg-288 | |
| Glu-291, Glu-295 | ||||||
| Met-329, Ala-292 | ||||||
| Pro-227, Phe-226 | ||||||
| Ile-341, Leu-228 | ||||||
| Propyleneglycol monoleate | 5365625 | F4 | -5.9 | Ser-332, Tyr-222 | Lys-230, Phe-295 | |
| Glu-295, Ile-296 | ||||||
| Ala-292, Arg-288 | ||||||
| Leu-333, Leu-228 | ||||||
| Met-329, Thr-229 | ||||||
| β-sitosterol | 222284 | F5 | -7.9 | n/a | Tyr-169, Tyr-189 | |
| Leu-167, Thr-168 | ||||||
| Lys-336, Arg-350 | ||||||
| Glu-351, Lys-354 | ||||||
| Gln-193, Tyr-192 | ||||||
| Hexadecanoic acid, methyl ester | 8181 | F6 | -4.0 | Glu-343, Ser-342 | Leu-340, Leu-228 | |
| Ile-341, Met-329 | ||||||
| Phe-226, Ala-292 | ||||||
| Glu-295, Pro-227 | ||||||
| Arg-288, Leu-333 | ||||||
| 25-Oxo-27-norchoresterol | 165617 | F7 | -7.8 | Asn-375 | Asn-335, Lys-336 | |
| Asp-166, Arg-164 | ||||||
| Glu-208, Glu-207 | ||||||
| Val-63, Arg-202 | ||||||
| Glu-203, Val-372 |