Computational study of some fluoroquinolones: Structural, spectral and docking investigations

Quantum chemical calculations are performed over norfloxacin, 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 calculati...

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Bibliographic Details
Published in:Journal of molecular structure 2018-03, Vol.1156, p.172-181
Main Authors: Sayin, Koray, Karakaş, Duran, Kariper, Sultan Erkan, Sayin, Tuba Alagöz
Format: Article
Language:English
Subjects:
Antibiotics
Docking
Fluoroquinolones
Modelling studies
Spectral analysis
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Summary:Quantum chemical calculations are performed over norfloxacin, 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). [Display omitted] •Benchmark analysis are performed. HF, B3LYP and M062X method are used with six different basis sets.•The best method is found as M062X/6-31 + G(d) level via comparison of experimental and calculated results.•Structural, electronic and biological properties are investigated in detail.•Molecular docking calculations are done between mentioned fluoroquinolone and a protein (ID: 2J9N).
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2017.11.091