Table 1 Receptor-Ligand docking results with Glide XP score, H-bonds and MMGBSA
Compounds | XP Glide score kcal/mol | XH-bond Interactions | MMGBSA score kcal/mol | |
|---|---|---|---|---|
Donor | Acceptor | |||
Rosiglitazone (BRL) | −6.833 | Hie449:NH | BRL: O | −105.038 |
Tyr473:OH | BRL:HN | |||
Ser289:OH | BRL: O | |||
Hie323:NH | BRL: O | |||
Resolvin E1 (RsvE1) | −9.900 | Hie449:NH | REV1: O | −106.046 |
Tyr327:HO | REV1: HO | |||
Glu291: O | REV1: HO | |||
Neuroprotectin D1 (NPD1) | −9.664 | Ser289:OH | NPD1: O− | −102.57 |
Ser289:OH | NPD1: OH | |||
Hydroxy-linoleic acid (H-LA) | −6.235 | Tyr473:OH | HLA:HO | −95.027 |
Ser289:OH | HLA: O− | |||
Docosahexaenoic acid (DHA) | −7.925 | Hie323:NH | AA: O | −89.785 |
Lipoxin A4 (LXA4) | −5.796 | Tyr327:OH | LXA4: HO | −87.547 |
Hie449:NH | LXA4: O | |||
Gamma-linoleic acid (GLA) | −5.068 | Hie323:NH | GLA: O− | −77.117 |
Ser289:OH | GLA: O− | |||
Arachidonic acid (AA) | −7.040 | Hie323:NH | AA: O | −76.586 |
Alpha-linoleic acid (AL) | −5.174 | Hie449:NH | AL: O− | −73.657 |
Eicosapentaenoic acid (EPA) | −7.126 | Hie323:NH | EPA: O | −71.147 |
Ser289:OH | EPA: O | |||
Linoleic acid (LA) | −4.820 | Glu343:NH | LA: O− | −78.026 |