Skip to main content

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

Thr283

Tyr334

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)