| dc.contributor.author | Sayin, Koray | |
| dc.contributor.author | Karakas, Duran | |
| dc.contributor.author | Kariper, Sultan Erkan | |
| dc.contributor.author | Sayin, Tuba Alagoz | |
| dc.date.accessioned | 2019-07-27T12:10:23Z | |
| dc.date.accessioned | 2019-07-28T09:38:24Z | |
| dc.date.available | 2019-07-27T12:10:23Z | |
| dc.date.available | 2019-07-28T09:38:24Z | |
| dc.date.issued | 2018 | |
| dc.identifier.issn | 0022-2860 | |
| dc.identifier.issn | 1872-8014 | |
| dc.identifier.uri | https://dx.doi.org/10.1016/j.molstruc.2017.11.091 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12418/6334 | |
| dc.description | WOS: 000425075900019 | en_US |
| dc.description.abstract | Quantum chemical calculations are performed over norfioxacin, tosufloxacin and levofloxacin. The most stable structures for each molecule are determined by thermodynamic parameters. Then the best level for calculations is determined by benchmark analysis. M062X/6-31 + G(d) level is used in calculations. IR, UV-VIS and NMR spectrum are calculated and examined in detail. Some quantum chemical parameters are calculated and the tendency of activity is recommended. Additionally, molecular docking calculations are performed between related compounds and a protein (ID: 2J9N). (C) 2017 Elsevier B.V. All rights reserved. | en_US |
| dc.description.sponsorship | Cumhuriyet University [F-492] | en_US |
| dc.description.sponsorship | This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work is supported by the Scientific Research Project Fund of Cumhuriyet University under the project number F-492. | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | ELSEVIER SCIENCE BV | en_US |
| dc.relation.isversionof | 10.1016/j.molstruc.2017.11.091 | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Fluoroquinolones | en_US |
| dc.subject | Antibiotics | en_US |
| dc.subject | Modelling studies | en_US |
| dc.subject | Spectral analysis | en_US |
| dc.subject | Docking | en_US |
| dc.title | Computational study of some fluoroquinolones: Structural, spectral and docking investigations | en_US |
| dc.type | article | en_US |
| dc.relation.journal | JOURNAL OF MOLECULAR STRUCTURE | en_US |
| dc.contributor.department | [Sayin, Koray -- Karakas, Duran -- Kariper, Sultan Erkan -- Sayin, Tuba Alagoz] Cumhuriyet Univ, Dept Chem, Fac Sci, TR-58140 Sivas, Turkey | en_US |
| dc.identifier.volume | 1156 | en_US |
| dc.identifier.endpage | 181 | en_US |
| dc.identifier.startpage | 172 | en_US |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
