Table 1 Ligands docked to crystal structure of human cytochrome P450 CYP2C9 (PDB: Code 10G2)
Ligand name | Binding energy (kcal/mol) | Number of hydrogen bonds | Distance (Å) | Residues involved in hydrogen bond | Atom of compound |
|---|---|---|---|---|---|
Clopidogrel | −6.9 | 1 | 2.6 | ARG-97/2HH1 | O-20 |
Fenofibrate | −7.8 | 1 | 2.4 | ASN-217/1HD2 | O-24 |
Fluvoxamine | −6.2 | 2 | 2.5 2.4 | GLN-214/1HE2 ASN-217/1HD2 | O-21 |
Sertraline | −7.3 | Hydrophobic interactions | – | – | – |