Novel Triazole Thiole ligand and some of its metal chelates: Synthesis, structure charactertization, thermal behavior in comparison withcomputational caculations andbiological activities

2020

Egypt. J. Chem.

Novel p-nitrophenyl maleanilic acid bidentate free ligand (PNMA) was synthesized eco-friendly by solvent free reaction between 4-nitroaniline and maleic anhydride. Some novel mixed ligand organometallic chelates of formulae [M(CO)4L] (M = Cr , Mo , or W and L = PNMA) were carefully prepared under nitrogen inert gas atmosphere by condensation between ligand PNMA and hexacarbonyl of metal cations Cr , Mo , or W in 1:1 molar ratio. The chemical structures of PNMA free ligand and its novel chelates had been evaluated by elemental analyses, FTIR spectroscopy, 1H-NMR, mass spectroscopy, and thermal analyses (TGA and DTG). The chemical structures of both PNMA free ligand and its chelates were investigated also by XRD technique. The free ligand and its chromium chelate had been evaluated for their anticancer activities against MCF-7 cells (breast cancer cell line), HCT116 cells (colon cancer cell line) and HepG2 cells (human liver cancer cell line).

Section: Anticancer Activitysupporting

confidence: 88%

Novel p-nitrophenyl Maleanilic Acid and Its Organometallic Chelates of Cr, Mo and W Carbonyls Structure Evaluation Using Different Techniques and Chromium Chelate Cytotoxicity

2020

Egypt. J. Chem.

“…Non‐polar hydrogen atoms were conjoined, and rotatable bonds were clarified. After the addition of fundamental hydrogen atoms, Kollman united atom type charges and salvation parameters the Auto Dock tools were applied . Determining van der Waals and electrostatic terms was performed by Auto Dock parameter set‐ and distance‐dependent dielectric functions, respectively.…”

Section: Molecular Dockingmentioning

confidence: 99%

Structural, spectroscopic, molecular docking, thermal and DFT studies on metal complexes of bidentate orthoquinone ligand

El-Samahy

2019

Applied Organom Chemis

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4‐Triphenylmethyl‐1,2‐benzoquinone (TPMBQ) reacted with some metal ions and the structure of the new compounds had been identified. The metal to ligand ratio was 1:2 which was revealed by elemental analysis. The complexes were found to have octahedral geometry and their thermal stability was studied using thermogravimetric analysis technique. The molar conductance measurements revealed the electrolytic nature of the synthesized chelates. The IR spectra concluded the bidentate nature of the TPMBQ ligand while the 1H NMR revealed the presence of water molecules. The XRD spectra of Mn (II) and Fe (III) complexes concluded their crystalline structure while Co (II) and Cu (II) chelates refer to amorphous structures. The geometries of the TPMBQ ligand were optimized using Gaussian 09 W; density functional theory B3LYP method. (DFT)/basis set 6–311++G (d, p). HOMO and LUMO energy values for chelates, chemical hardness and electro‐negativity had been calculated. The ligand and its metal complexes had been examined against different kinds of bacteria such as Proteus vulgaris, Escherichia coli, Staphylococcus aurous and Bacillus subtitles to examine their antimicrobial activity. Molecular docking using Auto Dock tools were utilized.

“…Furthermore, metal chelates containing Triazole-ligands also show great biological activity [17]. In continuation to our previous work on metal chelates, the present study involved coordination behaviour of novel 4-amino-5-(2,2-dichloro-1-methylcyclopropyl)-4H-1,2,4-triazole-3-thiol [18] toward Cu (III), Cd (II) and Zn (II) and the structures of the studied HL ligand and its solid chelates are elucidated by experimental data which confirmed through TD-DFT approximations at the same level of theory. The biological activities of the prepared novel Traizole-Thiole and its metal chelates are reported and compared with standard antibiotic drugs as references [19].…”

Section: Introductionmentioning

confidence: 78%

Synthesis, structural characterization, thermal behaviour and antimicrobial activity of copper, cadmium and zinc chelates of traizole-thiole ligand in comparison with theoretical molecular orbital calculations

Nouman

2019

Egypt. J. Chem.

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T HIS research involved structural and molecular behaviour of the ligand HL, 4-amino-5-(2,2-dichloro-1-methylcyclopropyl)-4H-1,2,4-triazole-3-thiol toward the transition metal ions namely Cu (II), Cd(II) and Zn (II) had been studied using elemental analyses, magnetic, electronic, FT-IR, 1 H-NMR, XRD and Thermal analyses (TGA and DTA). The interpretation of practical data obtained had been evaluated and confirmed by theoretical molecular modelling. The computations had been done by software of Gaussian 09W package. The geometries of traizole-thiole ligand and its metal chelates were fully optimized using density functional theory B3LYP method. Their structures were confirmed via correlation between experimental and theoretical calculations. The ligand and its metal chelates biological activities had been tested against Gram-positive (Staphylococcus aureus ATTC 12600), Gram-negative (Escherichia coli ATTC 11775 and) bacteria, two fungus (Aspergillus flavus and Candida albicans).