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

SAYIN K., KARAKAŞ D., ERKAN KARİPER S., Sayin T. A.

JOURNAL OF MOLECULAR STRUCTURE, vol.1156, pp.172-181, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1156
  • Publication Date: 2018
  • Doi Number: 10.1016/j.molstruc.2017.11.091
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.172-181
  • Keywords: Fluoroquinolones, Antibiotics, Modelling studies, Spectral analysis, Docking, RESISTANCE, AGENTS, FOCUS
  • Sivas Cumhuriyet University Affiliated: Yes

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.