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

Abstract

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.

Synthesis, characterization, potential antimicrobial, antioxidant, anticancer, DNA binding, and molecular docking activities and DFT on novel Co(II), Ni(II), VO(II), Cr(III), and La(III) Schiff base complexes

“…This shows that the concentration of CT‐DNA decreased toward the fixed concentration of the complexes, leading to hypochromism with a slight redshift (1–12 nm) due to the strong accumulate interaction between the aromatic chromophores of the complexes and the base pairs of DNA. [ 38 ] These results indicate that the prepared complexes may be bound with CT‐DNA through groove binding. The intrinsic binding constants ( K b ) of the Co(II), Ni(II), VO(II), Cr(III), and La(III) complexes were calculated in Table 11.…”

“…Moreover, they are broadly used in the symptomatic improvement of walking for the adults dealing with several variations of the disease. [30][31][32] The coordination chemistries of cobalt, 33 nickel, 34 oxovanadium, 35 chromium, [36] and lanthanum 37 are very ligand-dependent and are more important in medicine and biological systems, where the metal complexes that combine with DNA have gained a large concern as diagnostic agents and chemotherapeutic drugs, [38,39] where DNA is the essential intracellular objective of numerous anticancer medications in clinics, [40] and numerous anticancer drugs someway apply their antitumor impacts through binding to DNA, thereby impeding the replication of DNA and inhibiting the increase in tumor cells. [41,42] For the previous reasons, in this study, we focused on obtaining a new pyridine-based Schiff base along with its transition metal complexes of Co(II), Ni(II), VO(II), Cr(III), and La(III).…”

Synthesis, DFT Calculations, Antiproliferative, Bactericidal Activity and Molecular Docking of Novel Mixed-Ligand Salen/8-Hydroxyquinoline Metal Complexes

“…The colored solid products (dark brown for CoSQ, brownish-red for NiSQ, dark-yellow for CdSQ, light-yellow for AlSQ, and dark-yellow for LaSQ) were filtered from the reaction mixture, thoroughly washed with ethanol to remove any traces of unreacted starting materials, and dried under vacuum. The purity of the metal complexes was checked by TLC [ 29 , 30 ] ( Scheme 1 ). The yields, melting points, conductance values, magnetic moments, and elemental analysis results for the mixed-ligand metal complexes are shown in ( Table 1 ).…”

Molecular Docking, DFT Calculations, Effect of High Energetic Ionizing Radiation, and Biological Evaluation of Some Novel Metal (II) Heteroleptic Complexes Bearing the Thiosemicarbazone Ligand

“…For the irradiation studies, the solid samples of prepared compounds (B, B 1 , B 2 , B 3 , and B 4 ) were subjected to a 60 kGy γ-irradiation dose with a rate equal to 2.2 kGy h −1 [ 24 ]. The test was performed using the Indian 60 Co γ-ray cell type GE-4000 A at room temperature (at the Egyptian Atomic Energy Authority (EAEA), Nasr City, Egypt).…”