DFT-based QSAR Study of Copper (II) Complexes with Quinolones and Nitrogen-donor Heterocycles

This study presents quantitative structure-activity relationship (QSAR) of nine selected copper (II) complexes using statistical method. The initial conformations of complexes obtained by molecular mechanics (MM2) were further optimized by density functional theory (DFT). The antibacterial activity of the complexes can be attributed to the energy of the next highest occupied molecular orbital energy (?NHOMO) and the dipole moment (μ), which are the two main independent factors from QSAR equtation. The fitting correlation coefficient (R²) and "leave one out" (LOO) cross-validation coefficient (q²) values for nine selected complexes indicate that model shows good prediction. The theoretical results can also provide some critical and useful references which can help people to further understand the action mechanism of complexes binding to DNA.