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

摘要

A detailed description of the two new pyridine ligands, (2 E , 3 Z )- 3-[2-(3-chloropyridin-2-yl)hydrazinylidene]- N -hydroxybutan-2-imine and 3-chloro-2-{(2 Z )-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 HL 2 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 HL 1 and HL 2 against E. coli . The results of the current study revealed the drug-likeness and bioactive properties of the ligands.