Conformational, Spectroscopic, and Molecular Dynamics DFT Study of Precursors for New Potential Antibacterial Fluoroquinolone Drugs

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Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Šoralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana;
(2014)
  • Publisher: Figshare
  • Related identifiers: doi: 10.1021/jp506355f.s003, doi: 10.1021/jp506355f.s004, doi: 10.1021/jp506355f.s002
  • Subject: ethyl ester | trans ethyl ester group | derivative | Molecular Dynamics DFT Study | acetyl | analysis | fluoroanilinoethylene | bond | Computational Biology | NMR | methyl ester | conformer | Biochemistry | precursor | B 3LYP | Antibacterial Fluoroquinolone DrugsBiological activity | Biophysics | substituent
    • FOR: 29999 Physical Sciences not elsewhere classified | 69999 Biological Sciences not elsewhere classified | 39999 Chemical Sciences not elsewhere classified

Biological activity, functionality, and synthesis of (fluoro)­quinolones is closely related to their precursors (for instance 3-fluoroanilinoethylene derivatives) (i.e., their functional groups, conformational behavior, and/or electronic structure). Herein, ... View more
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