Binding parameters of selected natural polyphenols with PDK3.
S. No. | Compound | Chemical structure | ΔGa (kcal mol−1) | Binding affinityb (Ka) M−1 |
---|---|---|---|---|
1. | Ellagic acid |
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−7.9 | 2.68 × 108 |
2. | Capsaicin |
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−6.6 | 3.69 × 106 |
3. | Ursolic acid |
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−7.6 | 5.67 × 105 |
4. | Limonin |
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−7.7 | 3.16 × 107 |
5. | Vanillin |
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−6.0 | 1.78 × 105 |
6. | Citral |
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−6.6 | 5.66 × 106 |
7. | dl-α-Tocopherol acetate |
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−7.4 | 4.32 × 106 |
8. | Simvastatin |
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−7.2 | 3.86 × 105 |
Free energy calculated from docking analysis.
Binding affinity (Ka) calculated from fluorescence analysis.