Application of two-layer ONIOM for studying the interaction of N-substituted piperazinylfluoroquinolones with ds-DNA

► The computational molecular modeling of four N-substituted piprazinyl fluoroquinolones with DNA has been investigated. ► We used two layer ONIOM method (DFT MPWB1K 6-31+G(d):UFF) for interaction study of these compounds with DNA. ► The effects of water on interaction were studied by single-point calculation using MPWB1K/6-31G+(d) method. ► The affinity of compounds to AT-AT sequence is more than CG-CG sequence. ► Also all compounds interact with DNA via minor grooves.