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

Clinical Phytoscience

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

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

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)