Search
Now showing items 1-6 of 6
Investigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantumchemical calculation and molecular docking
(PERGAMON-ELSEVIER SCIENCE LTD, 2019)
Quantum chemical analyses were performed over enrofloxacin and boron complexes. The most stable isomer of enrofloxacin was examined at M062X/6-31+ G(d) level in gas phase. Structural and spectral characterizations of ...
A Study of New benzo[d]thiazol Derivatives as Corrosion Inhibitors for Steel AISI 1035 in Acidic
(UNIV MOHAMMED PREMIER OUJDA, 2019)
Benzo[d]thiazol-2-ol (BAT), benzo[d]thiazol-2-amine (4-BAT) and benzo[d]thiazol-2-thiol (2-BAT) were prepared and evaluated as corrosion inhibitors for AISI 1035 steel in 1 M HCl. It is found that 4-BAT functions as more ...
Computational study of some fluoroquinolones: Structural, spectral and docking investigations
(ELSEVIER SCIENCE BV, 2018)
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 ...
Quantum chemical investigation of levofloxacin-boron complexes: A computational approach
(ELSEVIER SCIENCE BV, 2018)
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 ...
Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)
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 ...
Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect
(ELSEVIER SCIENCE BV, 2017)
Quantum chemical calculations are performed over some boron complexes with tosufloxacin. Boron complex with fluorine atoms are optimized at HF/6-31+G(d), B3LYP/6-31+G(d) and M062X/6-31+G(d) level and the best level is ...