Design, Structural Inspection and Bio-Medicinal Applications of Some Novel Imine Metal Complexes Based on Acetylferrocene

Abstract

Some novel imine metal chelates with Cr3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ cations were produced from 2-acetylferrocene and 3-aminophenol. The new acetylferrocene azomethine ligand ((Z)-cyclopenta-1,3-dien-1-yl(2-(1-((3-hydroxyphenyl)imino)ethyl)cyclopenta-2,4-dien-1-yl)iron) and its metal ion chelates were constructed and elucidated using FT-IR, UV/Vis, 1HNMR, DTA/TGA, CHNClM studies, mass spectrometry and SEM analysis. According to the TGA/DTG investigation, the ferrocene moiety spontaneously disintegrates to liberate FeO. The morphology of the free acetylferrocene azomethine via SEM analysis was net-shaped with a size of 64.73 nm, which differed in Cd(II) complex to be a spongy shape with a size of 42.43 nm. The quantum chemical features of the azomethine ligand (HL) were computed, and its electronic and molecular structure was refined theoretically. The investigated acetylferrocene imine ligand behaves as bidinetate ligand towards the cations under study to form octahedral geometries in case of all complexes except in case of Zn2+ is tetrahedral. Various microorganisms were used to investigate the anti-pathogenic effects of the free acetylferrocene azomethine ligand and its metal chelates. Moreover, the prepared ligand and its metal complexes were tested for anticancer activity utilizing four different concentrations against the human breast cancer cell line (MCF7) and the normal melanocyte cell line (HBF4). Furthermore, the binding of 3-aminophenol, 2-acetylferrocene, HL, Mn2+, Cu2+, and Cd2+ metal chelates to the receptor of breast cancer mutant oxidoreductase was discovered using molecular docking (PDB ID: 3HB5).

Oleic Acid Facilitates Cd Excretion by Increasing the Abundance of Burkholderia in Cd-Exposed Mice

“…As shown in Figure 6 A, the peak at 1058 cm −1 (P=O) increased with Cd and OA in co-treatment. The peaks at 1648 cm −1 (C=O and C=N) and 1530 cm −1 (N−H) were shifted after exposure to Cd [ 33 , 34 , 35 ]. Notably, the characteristic peak at 2355 cm −1 (−SH) increased in the presence of Cd and OA, suggesting an interaction between Cd and the P=O or −SH groups of EPSs.…”

Preparation, characterization, and computational study on transition metal complexes derived from thiophene Schiff base and evaluation of their cytotoxicity against hepatic cell line, antioxidant activities, and ligand's anticorrosive properties

“…The quantum chemical parameters were calculated using the following equations to determine them and the data were listed in Table 1. Electron Affinity (A) = ‐E LUMO , Ionization Energy (I) = ‐E HOMO , Chemical Hardness (η) = (E LUMO ‐ E HOMO )/2, Chemical Softness (σ) = 1/η, global softness (S) = 1/2η, electrophilicity index (ω) = μ 2 /2η, electronegativity (χ) = (I + A)/2, chemical potential (P i ) = − χ, ΔE = E LUMO ‐ E HOMO , additional electronic charge (N max ) = − P i /η 23,24 . The higher value of E HOMO indicated the ability to donate electrons as the E HOMO was typically linked to a molecule's capacity to release an electron while lower E LUMO values were related to the capacity to receive electrons from donor chemical molecules.…”

“…Also, bond angles proved types of hybridization for example (OCH 3 ) had sp 3 hybridization with angles 109 , (C-B(OH) 2 ) showed sp 2 with angles 120 , (C=N-C) showed 120 too, which confirmed the presence of lone pair on N-atom. 21,22 The quantum chemical parameters were calculated using the following equations to determine them and the data were listed in Table 1 23,24 The higher value of E HOMO indicated the ability to donate electrons as the E HOMO was typically linked to a molecule's capacity to release an electron while lower E LUMO values were related to the capacity to receive electrons from donor chemical molecules. To contribute its unshared electrons to the iron's (mild steel) vacant d-orbital, an excellent inhibitor should have high E HOMO and low E LUMO values, and the free orbitals of inhibitor molecules should be able to accept the unshared electrons that were transmitted from the mild steel surface, and the energy gap should be as narrow as feasible.…”

Development of new thiazole‐guanidine complexes as rapid and recoverable catalysts for the synthesis of 6‐piperidin‐dihydro‐thia‐hexaaza‐s‐indacene derivatives supported by DFT studies

“…According to the analytical data, the studied complexes exhibit a 1:2 stoichiometry (M:L) for BTGFe and BTGNi and a 1:1 stoichiometry for BTGPd. Except for the BTGFe complex, which has a mono‐electrolyte nature (62.8 Ω −1 cm 2 mol −1 ), 22 all complexes appear to be non‐conducting based on lower molar conductivity values (13–22 Ω −1 cm 2 mol −1 ) 23…”