TABLE 3.
Molecular docking interaction of compounds 2a-2j and Doxorubicin against protein 1Z11.
| Compound | Human microsomal cytochrome P450 2A6 complexed with methoxsalen (PDB ID: 1Z11) | ||
|---|---|---|---|
| Binding affinity (kcal/mol) | No. of H-bonds | H-bonding residues | |
| 2a | −5.6 | 1 | Arg373 |
| 2b | −5.0 | 2 | Asp108 |
| 2c | −5.2 | 2 | Gly113 and Arg373 |
| 2d | −4.8 | 1 | Asn120 |
| 2e | −4.4 | 3 | Trp109, Asn120 and Lys228 |
| 2f | −5.7 | 2 | Phe118 and Asn120 |
| 2g | −4.8 | 2 | Phe118 and Asn120 |
| 2h | −5.9 | 2 | Phe118 and Asn120 |
| 2i | −4.8 | 2 | Phe118 and Asn120 |
| 2j | −5.2 | 3 | Asn120 and Arg373 |
| Doxorubicin | −5.3 | 1 | Arg373 |