New ligand metal complexes study: synthesis, spectroscopic, DFT, and docking studies, and molecular structure

Abstract

Analytical techniques, spectrum (IR and 1 H NMR), molar conductivity, and magnetic moment measurements were used to synthesize and analyze a ligand (H2L) and its complexes. The thermal analysis (TG) technique was investigated at temperatures ranging from ambient temperature to 1000 degrees Celsius. The ligand (H2L) coupled to the metal ions through two nitrogen and two oxygen atoms in a negative mode, according to the IR spectra. The energy gaps and other critical theoretical parameters were estimated using the DFT/B3LYP method, and the structural formula of the synthesized ligand was optimized using the Gaussian09 program. The agar diffusion method was used to screen the in vitro biological activity of the ligand (H2L) and its metal complexes against Gram(+) bacteria (Bacillis subtilis and Staphylococcus aureus) and Gram(-) bacteria (Escherichia coli and Pseudomonas aeruginosa). The results showed that the produced complexes were more physiologically active than the ligand. A molecular docking research was conducted between the ligand and the crystal structures of 3t88-Escherichia coli, 3ty7-Staphylococcus aureus, 5h67-Bacillus subtilis, and 5i39-Pseudomonas aeruginosa.

Design, characterization, and different applications of naphthoquinone‐based Schiff base and its M(II/III) complexes with molecular modeling studies

“…The first band was thought to be caused by azomethine and aromatic groups' π-π* transitions. 45 The compounds' spectra showed this band between 267 and 293 nm. The n-π* transition was identified as the second band in the ligand spectrum, which could be attributed to the azomethine and carbonyl groups.…”

Pyrimidine hydrazide ligand and its metal complexes: synthesis, ‎characterization, and antimicrobial activities

“…Their varied pharmacological profile, sulfur, nitrogen, and oxygen-containing heterocyclic compounds still attract chemists' and researchers' attention in several areas e.g. antimicrobial (2)(3)(4), anticancer (5-7), inks (8,9), azo disperse dyes (10), antimicrobial (3), Antiproliferative (11).…”