Synthesis, characterization, and biological activities of novel organometallic compounds of rhenium(I) with 2-(2-benzylidenehydrazinyl) benzothiazole Schiff-base derivatives: Molecular docking, ADME, and DFT studies.

A series of substituted 2-(2-benzylidenehydrazinyl)benzothiazole Schiff-base derivatives and complexes containing Re(I) were synthesized and analyzed using various characterization techniques, including elemental analysis, conductance measurement, H-NMR, FT-IR, and LC-MS. The biological activities of the compounds were evaluated. Binding affinity between the complexes and calf thymus DNA (CT-DNA) was conducted using UV-visible spectroscopy, viscosity measurement, fluorescence spectroscopy, and molecular docking studies, indicating intercalation binding mode. The broth dilution method evaluated antibacterial activity against two Gram-positive and three Gram-negative bacteria. The results demonstrated the effectiveness of each complex against the tested pathogens. The MTT assay examined cytotoxic qualities on MCF-7 cell lines, demonstrating strong cytotoxic effects. The lethality of brine prawn assay was employed to assess the toxicity of the compounds. The Schiff base was optimized using the 6-31 G (d, p) basis set and B3LYP techniques. Density functional theory calculations were performed to compare the bond angles and lengths of the synthesized compounds with experimental values, showing good agreement, and to calculate the related orbital energies. The therapeutic qualities were evaluated using an in silico ADMET model, which verified that the synthesized compounds have qualities similar to those of drugs.