Synthesis, structural identification, DNA interaction and biological studies of divalent Mn, Co and Ni chelates of 3‐amino‐5‐mercapto‐1,2,4‐triazole azo ligand

A new series of Pd (II), Cd (II), and Cu(I) complexes with ((Z)‐2‐(phenylamino)‐N′‐(thiophen‐2‐ylmethylene)acetohydrazide)(H2LB) has been prepared. FT‐IR, 1H‐NMR, electronic spectra, Powder X‐ray, thermal behavior, theoretical methods and DNA interaction of ligand and of Pd (II) and Cu(I) complexes before and after γ‐irradiation are studied. The 1H NMR spectrum of the ligand after γ‐irradiation shows the signals appear at the same position or slightly shift, but the intensity of the bands after γ‐irradiation is higher than before irradiated. X‐ray diffraction (XRD) studies exhibited the samples in nanorange, the crystallite size is 1.94, 4.81 nm for both unirradiated (B1 and B3) and 2.93, 4.72 nm for irradiated (A1 and A3). The thermal stability of the complexes after γ‐irradiation increase than before γ‐irradiation. The possible structures of the metal complexes have been computed using the molecular mechanic calculations UFF using quantum chemical software by Gaussian 09 W program. The calculations are performed with DFT/B3LYP/LANL2DZ to obtain the optimized molecular geometry. Some important quantum chemical descriptors of the metal complexes were calculated such as HOMO, LUMO, and energy gap. Metal complexes before and after irradiation in the absence and presence of increasing amounts of CT‐DNA exhibit that the absorption intensities decrease with increasing the concentration of DNA.

Section: Resultssupporting

confidence: 56%

Quantum chemical studies and effect of gamma irradiation on the spectral, thermal, X‐ray diffraction and DNA interaction with Pd (II), Cu(I), and Cd (II) of hydrazone derivatives

Aly

Elganzory

Mahross

et al. 2021

“…Gaber et al have reported detailed study on functionalized Schiff bases with various central metal ions like Zn 2+ , Cd 2 , + Co 2+ , Ni, 2+ Cu 2+ , Ni 2+ , Pd 2+ , and Pt 2+ based on spectroscopic modeling studies for antimicrobial, anticancer and DNA binding. [ 11–13 ] On a similar note, acetato, chloro, and nitrato Cu (II) complexes of a novel azo compound, namely, 2,4‐dihydroxy‐5‐[(5‐mercapto‐1 H ‐1,2,4‐triazole‐3‐yl)diazenyl]benzaldehyde, have been reported by Gaber et al [ 14 ] The interaction between the Cu (II) complexes and calf thymus DNA is explored using absorption and viscosity techniques. Among numerous Schiff base(s), Zn (II)‐based functional compounds are rare but pose significant photo physical properties which enable ease in detailed analyses.…”

Section: Introductionmentioning

confidence: 65%

Probing the binding interaction of zinc (II) Schiff bases with bovine serum albumin: A spectroscopic and molecular docking study

Chowdhury

Sarkar

Raj

et al. 2021

Entrapping of potent Schiff base with biomimetic environment using fluorescence properties enables better understanding of their interaction for drug‐based application. A detailed photophysical study of zinc (II) Schiff bases, 2,6‐bis((E)‐((2‐(dimethylamino) ethyl)imino)methyl)‐4‐R‐phenol, where R = methyl/tertiary butyl/chloro is reported by utilizing bovine serum albumin (BSA) as the bio membrane. Steady state absorption and emission studies of Schiff base‐protein system have been found to get altered by change in the compartmental ligand. Alternation of polarity caused by such compartmental ligands is reported by comparing the fluorescence behavior of the probes in microheterogeneous environment in a mixture of dioxane and water of varying composition. Hildebrand equation accounts for negative binding constants among BSA with Schiff base with Cl (‐I) group as the compartmental ligand in contrast to the positive magnitudes with ligands exhibiting +I effect. Functionality of such compartmental ligands (intra interactions studied using Hirshfeld analyses) upon binding with the protein is also studied in terms of quenching and denaturation studies. Schiff base with Me is found to be the most favorable ligand that bound to BSA as corroborated from the binding, quenching, micropolarity, and docking studies. Molecular docking studies predict the affinity energies for suitable binding conformations to be ~ − 6 kcal mol−1 for BSA‐Schiff base (with Me ligand).

“…It has been reported that the complexation process of biologically active ligands enhances their antitumor activity. Thus, several metal complexes have been prepared and explored for their antitumor activities …”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic, biological, and theoretical studies of new complexes from (E)‐3‐(2‐(5, 6‐ diphenyl‐1,2,4‐ triazin‐3‐ yl)hydrazono)butan‐2‐ one oxime

Samy

2020

New mononuclear Fe (III), Cu (II), Ag (I), ZrO ( IV) and UO2(VI) complexes were synthesized by the reaction of metal ions with (E)‐3‐(2‐(5, 6‐ diphenyl‐1,2,4‐ triazin‐3‐ yl)hydrazono)butan‐2‐ one oxime. The structures of the metal complexes were characterized using analytical, spectral (infrared, electronic, 1H NMR, electron spin resonance (ESR), and mass), magnetic moment, molar conductance, thermal gravimetric analysis, and powder X‐ray diffraction (XRD) measurements. All complexes have octahedral geometries except the Cu (II) complex, which has square planar geometry, and the UO2(VI) complex, in which the coordination number is seven. The ligand acts as a (neutral, monoanionic or dianionic) tridentate with N2O coordinating sites: N‐azomethine, N‐triazine, and O‐oxime. Fluorescence spectral studies were carried out in solid state and in dimethylformamide (DMF). The kinetic parameters of the thermal decomposition stages were calculated using Coats–Redfern equations. The morphological structures of the ligand and some complexes were determined using XRD. The molecular orbital calculations were carried out for the ligand and metal complexes using the Hyperchem 7.52 program on the basis of the PM3 level. The antimicrobial activities of the ligand and its complexes were investigated towards the microorganisms S. aureus and B. subtilis as Gram‐positive bacteria, S. typhimurium and E. coli as Gram‐negative bacteria, C. albicans, and A. fumigatus. The ligand and its complexes showed antitumor activity against Hep G‐2 cell lines, where Cu (II) and Ag (I) complexes seem to be promising as they showed IC50 values that are lower than and comparable to that of the antitumor drug doxorubicin.