Theoretical studies of new Schiff base ligand derived from 1,3‐diaminopropane and 2‐acetyl ferrocene and studying some applications of its metal complexes

Three metal complexes of Gd (III), Pr (III) and Ru (III) metal ions with Schiff base ligand (H2L) (prepared through l:2 condensation of dibenzoyl methane and anthranilic acid) were prepared and characterized using various physio‐chemical methods like: elemental analyses, IR, mass spectrometry, magnetic moment, 1H NMR, SEM and TG/DTG thermal analysis. The analytical and spectroscopic tools showed that the complexes had composition of ML type with octahedral geometry. The mass spectra gave the possible molecular ion peaks of the Schiff base ligand and three metal chelates. The 1H NMR data supported the IR finding that the ligand coordinated to the metal ions via carboxylate proton displacement. Thermal analysis (TG/DTG) was utilized to differentiate between coordinated and hydrated water molecules. The Schiff base (H2L) and its metal complexes have been screened for their antibacterial activity against Gram (+) bacteria (Streptococcus aureus and Bacillis subtilis), Gram (−) bacteria (Salmonella typhimurium and Escherichia coli) and two fungi (Aspergillus fumigatu and Candida albicans) organisms by agar diffusion method. The anticancer activity was screened against human breast cancer cell line (MCF‐7). The H2L ligand and its metal chelates were docked using MOE 2008 software with crystal structure of Gram (+) bacteria: Staphylococcus aureus (PDB ID: 3Q8U) and Gram (−) bacteria: Salmonella typhimurium (PDB ID: lDZR) to identify the binding orientation or conformation of the complex in the active site of the protein.

Synthesis, spectral, MOE and cytotoxic studies of nano Ru (III), Pr (III) and Gd (III) metal complexes with new Schiff base ligand based on dibenzoyl methane and anthranilic acid

Mahmoud

Mohamed

2020

Metal complexes of tetradentate azo‐dye ligand derived from 4,4′‐oxydianiline: Preparation, structural investigation, biological evaluation and MOE studies

Deghadi

Mahmoud

Mohamed

2020

Self Cite

The Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II) and Cd (II) complexes were prepared by reaction of its metal chlorides with new azo‐dye ligand (H2L). The ligand derived from 4,4′‐oxydianiline and 2‐amino‐4‐chlorophenol was synthesized in a 1:2 molar ratio. The structure of the ligand and its metal complexes was investigated using different tools such as elemental analysis (C, H, N and M), molar conductivity, IR, UV–vis, 1H‐NMR, mass spectrometry and thermogravimetric and differential thermogravimetric studies. The data showed that the ligand acted as a N,N,O,O‐binegative tetradentate ligand. All metal complexes had a octahedral structure as depicted by spectral and elemental analyses. The conductivity data showed the electrolytic nature of the Cr (III) and Fe (III) complexes while the other complexes were nonelectrolytes. Thermal analysis studies showed the decomposition of the complexes in four to five steps with the weight loss of hydrated water in the first decomposition step followed by the coordinated water and ligand molecules. Biological activity was tested for the prepared compounds against four bacterial species (Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa) and against two fungal species (Aspergillus fumigatus and Candida albicans). Also, all complexes were screened for anticancer activities against a breast cancer (MCF‐7) cell line. The [Co(L)(H2O)2] complex showed the lowest IC50 value. Molecular docking is a key tool in computer drug design. Therefore, investigation of protein receptors and ligand interaction plays a vital role in the design of structurally based drugs. As a result, docking studies were investigated for H2L ligand, [Mn(L)(H2O)2] and [Ni(L)(H2O)2] complexes with 5KBC, 3V7B and 4G9M receptors.

Design, synthesis, structural inspection of Pd²⁺, VO²⁺, Mn²⁺, and Zn²⁺chelates incorporating ferrocenyl thiophenol ligand: DNA interaction and pharmaceutical studies

Aljohani

Shehata

Abu‐Dief

2021

Some new transition metal chelates ([M(FSH)2] and [M(FSH) (CH3COO− or NO3−)], where M = Pd2+, VO2+, Mn2+, Zn2+, and cations) incorporating ferrocenyl thiophenol imine ligand (FSH) were prepared. Various spectral and physicochemical studies were performed to elucidate the geometric structure of the investigated compounds. The spectral data of FSH imine ligand and its metal chelates were explained concerning the structural changes due to complex formation. From the electronic spectra and the magnetic moments, the information about geometric structures can be concluded. The activation thermodynamic parameters of the thermal degradation for FSH complexes were calculated utilizing the method of Coats–Redfern. Correlation of all physicochemical tools employed in the investigation and DFT calculation, FSH imine ligand acts as a bidentate ligand and coordinates to Mn2+ in octahedral geometry, VO2+ in square pyramidal geometry, Pd2+ in square planner geometry and Zn2+ in distorted octahedral geometry. in vitro antimicrobial, anticancer and antioxidant activities of FSH ligand and its complexes were checked. All complexes exhibited superiority on the free ligand in successful treatment, specifically the FSHPd complex. The new complexes were subjected to study their DNA binding via various methods such as spectrophotometry, viscosity and gel electrophoresis. Their binding feature to ctDNA was proposed to be electrostatic, intercalation or replacement mode. Finally, the molecular docking studies were performed to understand the essence of the protein synthesized compounds' binding and binding affinity (PDB:3hb5).