dc.contributor.author | Sayin, Koray | |
dc.contributor.author | Karakas, Duran | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:37:43Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:37:43Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 1386-1425 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.saa.2018.05.055 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6158 | |
dc.description | WOS: 000437384600034 | en_US |
dc.description | PubMed ID: 29800890 | en_US |
dc.description.abstract | Quantum chemical calculations are performed over BF2R (1), B(NO)(2)R (2), B(CN)(2)R (3) and B(CH3)(2)R (4) IR: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yI)-1,4-dihydroquinoline-3-carboxylate]. Mentioned boron complex with fluorine atoms which is BF2R are optimized at HF/6-31 +G(d), B3LYP/6-31+G(d) and M062X/6 similar to 31+G(d) level and the best level is determined by comparison of experimental and calculated results. The best calculation level is determined as M06-2X/6-31+G(d) level. The other complexes are optimized at this level. Structural properties, IR and NMR spectrum are examined in detail. Additionally, biological activities of mentioned complexes are investigated by some quantum chemical descriptors (E-HOMO, E-LUMO, I, A, E-GAP, eta, sigma, chi, CP, omega, N, Delta N-max and S) and molecular docking analyses. The interaction energies for complex (1), (2), (3) and (4) are calculated as -480.1, -443.6, -433.6 and -402.1 kJ mol(-1) respectively. As a result, it is found that boron complex with fluorine atoms (BF2R) is the best candidate for anticancer drug. (C) 2018 Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Scientific Research Project Fund of Cumhuriyet University [F-492] | en_US |
dc.description.sponsorship | This work is supported by the Scientific Research Project Fund of Cumhuriyet University under the project number F-492. This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-lnfrastructure). | en_US |
dc.language.iso | eng | en_US |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | en_US |
dc.relation.isversionof | 10.1016/j.saa.2018.05.055 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Norfloxacin | en_US |
dc.subject | Boron complexes | en_US |
dc.subject | Modelling studies | en_US |
dc.subject | Spectral analysis | en_US |
dc.subject | Docking | en_US |
dc.title | Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research | en_US |
dc.type | article | en_US |
dc.relation.journal | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | en_US |
dc.contributor.department | [Sayin, Koray -- Karakas, Duran] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 202 | en_US |
dc.identifier.endpage | 283 | en_US |
dc.identifier.startpage | 276 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |