Biological and theoretical investigation of cyclohexylamine dithiocarbamate metal (II) complexes

A series of metal (II) complexes of N‐cyclohexyl amine dithiocarbamate ligand are synthesized and characterized by Fourier transform infrared, 1H, 13C NMR, mass spectroscopy, and elemental analysis. The surface structural pattern of the prepared complexes were investigated by scanning electron micro...

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Bibliographic Details
Published in:International journal of quantum chemistry 2023-10, Vol.123 (19), p.n/a
Main Authors: Mahdi, Wedyan H., Faihan, Ahmed S., Jirjes, Hayfa M., Al‐Mutairi, Adibah M., Alshehri, Amal M. A., Alotaibi, Sarah A., Saleh, Abdulrahman M., Hatshan, Mohammad R., Al‐Janabi, Ahmed S. M., Kuniyil, Mufsir, Shaik, Baji, Adil, Syed Farooq
Format: Article
Language:English
Subjects:
Biological activity
Chemical analysis
Chemistry
cyclohexylamine
Dipole moments
dithiocarbamate
E coli
Electron affinity
Electron microscopes
Fourier transforms
Infrared analysis
Klebsiella
Ligands
Molecular docking
NMR
Nuclear magnetic resonance
pharmacophore
Physical chemistry
Quantum physics
Synthesis
Toxicity
Tyrosinase
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Summary:A series of metal (II) complexes of N‐cyclohexyl amine dithiocarbamate ligand are synthesized and characterized by Fourier transform infrared, 1H, 13C NMR, mass spectroscopy, and elemental analysis. The surface structural pattern of the prepared complexes were investigated by scanning electron microscope and X‐ray diffraction techniques. The prepared complexes possessed crystalline characteristic with size average ranging from 16 to 30 nm. Moreover, the biological activity of the synthesized complexes were tested against Klebsiella pneumoniae, Escherichia coli, and Staphylococcus aureus. Among the prepared complexes, copper (II) complex displayed the highest activity. In addition, molecular docking study was performed against bacterial tyrosinase enzyme which showed good binding interactions and is in agreement with the experimental findings. Furthermore, the in silico toxicity studies reveal that the complexes are mostly non‐irritant with mild toxicity. Different quantum parameters including electron affinity, ionization energy, dipole moment, hardness and vibrational frequencies were calculated for the ligand and its complexes using Gaussian 09 program and B3LYP/SDD level of theory. Copper (II) complex of N‐cyclohexyl amine dithiocarbamate ligand is synthesized and tested for biological activity against Klebsiella pneumoniae, displayed the highest activity, comparable to Ampicillin and the molecular docking studies confirm the good binding interactions.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.27191