JOURNAL 1086


Bioorganic & Medicinal Chemistry Reports
VOLUME & ISSUE
Year: 2018 Issue: 1 January-December
PAGES
p.29 - 36
STATISTICS
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AUTHORS
  • Burak Kuzu
  • Nurettin Mengeş
PDF OF ARTICLE

GRAPHICAL ABSTRACT


ABSTRACT


Some pyridazinones with ortho hydroxy hydrazone were investigated using DFT/B3LYP 6-311 G(d,p) method. Optimized molecules were taken account for NBO analysis by using DFT/B3LYP 6-311+G(d,p) method and information gained NBO analysis gave some important point for predicton of polarization of atoms. Furthermore, electrostaticpotential surfaces (MEP)  were calculated and visualized in order to predict charge distribution as well as the shape/volume of the surface of the pyridazinones. HOMO-LUMO orbitals were computed and with these information hardness, electronegativity and global electronegativity index were calculated. For aromaticity of pyridazinone ring HOMA, BIRD and NICS indexes were calculated and aromaticity indexes revealed that which heterocyclic ring was the most aromatic and stable against metabolization effect of enzymes. Electron density map with projection for 2 was plotted and its localization of electron density was discussed. Lipinski’s rule of five was calculated for investigated molecules for prediction of oral uptake and drug candidates.

KEYWORDS
  • Pyridazinone
  • aromaticity
  • NBO Analysis
  • physicochemical properties
  • drug design

SUPPORTING INFORMATION


Supporting Information
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