Table 1.

Estimated Free Energy of Binding and Inhibition Constant of Major Plant Constituents for Potential Molecular Targets of Diabetes and Inflammation

		Kaempferol		Myricetin		Rosmarinic Acid
Protein	PDB ID	ΔG	Ki	ΔG	Ki	ΔG	Ki
AKR1C3	4YVV	−7.56	2.86 µM	−7.58	2.77 µM	−8.66	451.37 nM
COX-1	4O1Z	−6.74	11.48 µM	−6.33	22.96 µM	−8.57	525.4 nM
COX-2	5IKR	−7.17	5.53 µM	−6.33	23 µM	−7.3	4.44 µM
DPP4	6B1E	−6.05	37.05 µM	−5.72	64.63 µM	−5.56	84.39 µM
GLUT1	5EQG	−7.56	2.89 µM	−7.18	5.42 µM	−6.71	12.12 µM
IL1R1	1G0Y	−7.79	1.93 µM	−7.85	1.75 µM	−6.71	12.01 µM
PPAR-gamma	2XKW	−6.98	7.61 µM	−7.08	6.45 µM	−6.6	14.64 µM
SUR1	6BAA	−6.3	23.8 µM	−6.1	35.19 µM	−7.05	6.79 µM
TNF-alpha	5MU8	−6.55	15.88 µM	−6.74	11.54 µM	−5.85	51.4 µM

Abbreviations: ΔG, estimated free energy of binding (kcal/mol); Ki, estimated inhibition constant.