Design, Preparation, Physicochemical Characterization, and DFT Calculations of Some Novel Complexes Based on Bi-Dentate Imine Ligand: Biomedical Applications and Molecular Docking Approach

Abstract

The complexes of Pd (II), VO (II), Cu (II), and Ni (II) with Schiff base (ABDS) derived from 2-aminobenzothiazole with 4-(diethylamino)salicylaldehyde have been prepared. Various spectroscopic methodologies for analysis, which might include ¹H, ¹³C NMR, infrared spectra (IR), ultraviolet–visible (UV–vis), and magnetic values, have been applied to elucidate the construction of these chemicals. For each complex, the most suitable form has been proposed as a result. The chemical compound behaves as a bi-dentate via NO donors into the material ions within octahedral shape about Cu²⁺, octahedral geometry for Ni²⁺, square pyramidal for VO (II), and square planner form around the Pd²⁺ ion. The substances were tested against different bacterial and fungal strains. They demonstrated effective inhibition against the harmful bacteria under study and cytotoxic activity (IC₅₀) against (HCT-116 cell line), (HepG-2), and (MCF-7). The metal chelates were shown to possess more antimicrobial activity than the free Schiff base chelate. The ABDS ligand had only moderate antioxidant activity, but the combined forms of V (IV), Ni (II), Cu (II), and Pd (II) exhibit more antioxidant activity than the ligand. These findings also corroborated the hypothesis that the combinations produced have antioxidant effects against DPPH free radicals comparable with those of regular vitamin C.