Quantum chemical investigation of levofloxacin-boron complexes: A computational approach

SAYIN K., KARAKAŞ D.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1158, ss.57-65, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1158
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.molstruc.2018.01.016
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.57-65
  • Anahtar Kelimeler: Levofloxacin boron complexes, Modelling studies, Biological activity, Molecular docking, NLO properties, BETA-DIKETONATE DERIVATIVES, SPECTROSCOPIC PROPERTIES, METAL-COMPLEXES, DIFLUORIDE, FLUOROQUINOLONES, LUMINESCENCE, DENSITY, DOCKING
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best level is determined as M062X/6-31 G(d) by comparison of experimental and calculated results of complex (1). The other complexes are optimized by using the best level. Structural properties, IR and NMR spectrum are examined in detail. Biological activities of mentioned complexes are investigated by some quantum chemical descriptors and molecular docking analyses. As a result, biological activities of complex (2) and (4) are close to each other and higher than those of other complexes. Additionally, NLO properties of mentioned complexes are investigated by some quantum chemical parameters. It is found that complex (3) is the best candidate for NLO applications. (C) 2018 Elsevier B.V. All rights reserved.