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International Journal of Phytomedicine and Phytotherapy

Table 6 Binding energy, No. of H- Bonds, H- Bond length, H-bond with and hydrophobic interactions of PPARα ligands with receptors

From: Antioxidant and in vivo hepatoprotective effects of Gardenia gummifera L.f. fruit methanol extract

Ligands Target Protein Affinity (kcal/mol) No. of H-bonds H-bond length (Å) H-bond with Hydrophobic interactions
Silymarin PPARα –7.6 4 2.69, 2.84 Cys276
Glu282, Glu286, Met220, Leu321, Leu331, Val324, Ile317, Phe318, Ser280, Met355, Met330, Thr279, Val332, Cys278, Cys275, Ala333
 Compound I –5.5 1 2.82 Ala455 Ala454, Lys448, val444, Ile447, Leu456, Glu277
 Compound II –5.1 1 2.75 Glu451 Lys448, Val444, Phe351, Ile447, Ile354, Phe273, Leu456
 Compound III –6.2 1 3.09 Gln277 His274, Glu451, Phe273, Ile354, Phe351, Ala455, Leu456, Ala454
  1. 2,3-Dihydro-3,5-dihydroxy-6-methyl-4 h-pyran-4-one (Compound I), 2-furancarboxaldehyde 5-(hydroxymethyl)-(Compound II), and Quinic acid (Compound III)