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Table 1 Receptor-Ligand docking results with Glide XP score, H-bonds and MMGBSA

From: Probing the intermolecular interactions of PPARγ-LBD with polyunsaturated fatty acids and their anti-inflammatory metabolites to infer most potential binding moieties

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
  1. Compounds are ranked collectively based on XP glide score and MMGBSA score showing significance with reference ligand rosiglitazone (RsvE1 > NPD1 > HLA > DHA > LXA4 > GLA > AA > ALA > EPA > LA)