Synthesis, Crystallographic Structure, Hirshfeld Surface Analysis, Drug-likeness Properties and Molecular Docking Studies of New Oxime-pyridine Compounds

被引：11
|
作者：
Topal, Tufan [1 ]
机构：
[1] Pamukkale Univ, Dept Chem, TR-20020 Denizli, Turkey
来源：
ACTA CHIMICA SLOVENICA | 2021年 / 68卷 / 01期
关键词：
Pyridine-oxime; molecular electrostatic potential (MEP); Drug-likeness; E; Coli; Hirshfeld surface analysis; X-ray diffraction; DNA-BINDING; INTERMOLECULAR INTERACTIONS; CRYSTAL-STRUCTURE; DFT CALCULATIONS; COMPLEXES; DERIVATIVES; FLUORESCENCE;
D O I：
10.17344/acsi.2020.6183
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A detailed description of the two new pyridine ligands, (2E,3Z)-3-[2-(3-chloropyridin-2-yl)hydrazinylidene]-N-hydroxybutan-2-imine and 3-chloro-2-{(2Z)-2-[1-(4 nitrophenyl)ethylidene]hydrazinyl}, is reported. The synthesized compounds were characterized by spectroscopic studies, spectral features were performed by TD-DFT calculations. New-generation pyridine ligand of HL2 was also determinate by single-crystal X-ray diffraction and Hirshfeld surface analysis with two-dimensional fingerprint plots was used to analyze intermolecular interactions in crystals. Molecular-docking was performed to investigate the binding areas of chemical compounds, and the results showed the inhibitory activity of the studied HL1 and HL2 against E. coli. The results of the current study revealed the drug-likeness and bioactive properties of the ligands.
引用
收藏
页码：88 / 101
页数：14
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