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The calculated binding free energy, ∆G, in kcal/mol, inhibition constant Ki, the key residues and the number of hydrogen atoms of the docked compounds.
| Targets | ∆G (Ki) | Key Residues | No. of HB |
|---|---|---|---|
| Lanosterol 14-α-demethylase | |||
| Rutin | −8.74 (390.0 nM) | Gly303 (HB), Tyr132 (HB), Phe463 (HB), His468 (HB), Arg381 (HB), Tyr118 (HB), Ser378 (HB), Leu376, Pro375. | 10 |
