Table 1.
Structures, compositions, position of attachment and titles of various complexes studied with DFT/3BLYP method and 631 G (d) subset.
| S/N | Optimized structures | Composition/interaction position | Title |
|---|---|---|---|
| 1 |  |
Quinoline + H2O (1) | QNOL1 |
| 2 |  |
Quinoline + H2O (2) | QNOL2 |
| 3 |  |
Quinoline + H2O (3) | QNOL3 |
| 4 |  |
Quinoline + H2O (4) | QNOL4 |
| 5 |  |
Cinnoline + H2O (2) | CNOL2 |
| 6 |  |
Cinnoline + H2O (3) | CNOL3 |
| 7 |  |
Cinnoline + H2O (4) | CNOL4 |
| 8 |  |
Quinazoline + H2O (2) | QNAZ2 |
| 9 |  |
Quinazoline + H2O (3) | QNAZ3 |
| 10 |  |
Quinazoline + H2O (4) | QNAZ4 |
| 11 |  |
Quinoxaline + H2O (2) | QNOX2 |
| 12 |  |
Quinoxaline + H2O (3) | QNOX3 |
| 13 |  |
Quinoxaline + H2O (4) | QNOX4 |
N/B→ Binding site position numbers starts with the first N atom on ring 1, and proceeds in a clockwise direction.