New transition metal complexes of 9,10‐phenanthrenequinone p‐toluyl hydrazone Schiff base: Synthesis, spectroscopy, DNA and HSA interactions, antimicrobial, DFT and docking studies

Abstract

The new complexes of Cu (II) and Ni (II) of a tridentate Schiff base ligand derived from 9,10‐phenanthrenequinone and p‐toluic hydrazide have been synthesized and characterized by elemental analysis, electrical conductometry, FT‐IR, Mass, NMR and UV–Vis. The DFT calculations were carried out at B3LYP/6‐31G*(d) level for the determination of the optimized structure of the ligand and its complexes. The as‐synthesized compounds were screened for their antimicrobial activity. Also, their binding behavior with fish salmon‐DNA (FS‐DNA) and human serum albumin (HSA) were studied by different kinds of spectroscopic and molecular modeling techniques. The fluorescence data at different temperatures were applied in order to estimate the thermodynamics parameters of interactions of ligand and its complexes with DNA and HSA. The results showed that the as‐made compounds could bind to FS‐DNA and HSA via the groove binding as the major binding mode. According to molecular docking calculation and competitive binding experiments, these compounds bind to the minor groove of DNA and hydrophobic residues located in the subdomain IB of HSA. In addition, the molecular docking results kept in good consistence with experimental data.

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

“…The docking studies were performed using the MOE software program. [59] The results of different types of bonding and minimum energy values are listed in Table 4. The 2D and 3D plots of the interaction with different receptors are also shown in Figures 6 and 7 for the ligand and its complexes, respectively.…”

In vitro anticancer activity of parent and nano-encapsulated samarium(iii) complex towards antimicrobial activity studies and FS-DNA/BSA binding affinity

“…19 Moreover, the concentrations of EtBr and BSA were found by UV-vis spectrometry by assuming 3 480 ¼ 5450 M À1 cm À1 and 3 280 ¼ 44 300 M À1 cm À1 for EtBr and BSA, respectively. 20,21 All solutions were not used for more than four days, and also stored at four degrees Celsius. The stability of the Sm complex in aqueous solution was tested by monitoring the absorption spectrum of the Sm complex at different incubation times.…”

“…The quantum chemical soware was employed to optimize the Sm complex structure by DFT. 21,22 During the docking process, all complex bonds were kept free, while BSA and DNA stayed rigid. The grid map of 70 Â 70 Â 70 points and 0.375 A spacing were made.…”

Degradation of Human Serum Albumin by Infrared Free Electron Laser Enhanced by Inclusion of a Salen-Type Schiff Base Zn (II) Complex

“…In recent years, researches on artificial metalloenzymes, namely, docking metal complexes to proteins, such as bio-inspired catalysts, drug discovery, and biofuel cells have attracted increased attention [1][2][3][4][5][6][7][8][9][10][11][12][13][14]. Because certain proteins can deliver drugs to anticancer cells, experiments to dock with nucleic acids, as well as proteins, have also been widely performed.…”