Table 2 Docking analysis of laccase with Dopamine.
Compound | Est. Free energy of binding (kcal/mol) | Est. inhibition constant, Ki (uM) | Final intermolecular energy (kcal/mol) | vdW + Hbond + desolv Energy (kcal/mol) | Electrostatic energy (kcal/mol) | RMSD (°A) |
|---|---|---|---|---|---|---|
Dopamine | − 6.28 | 24.73 | − 7.78 | − 6.34 | − 1.44 | 96.2 |