| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394360 | Computational and Theoretical Chemistry | 2013 | 10 Pages |
Abstract
⺠The computational molecular modeling of four N-substituted piprazinyl fluoroquinolones with DNA has been investigated. ⺠We used two layer ONIOM method (DFT MPWB1K 6-31+G(d):UFF) for interaction study of these compounds with DNA. ⺠The effects of water on interaction were studied by single-point calculation using MPWB1K/6-31G+(d) method. ⺠The affinity of compounds to AT-AT sequence is more than CG-CG sequence. ⺠Also all compounds interact with DNA via minor grooves.
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Authors
F. Ahmadi, S. Jahangard-Yekta, A. Heidari-Moghadam, A.R. Aliabadi,