Remarkable drug-like properties of mixed ligand coordination compounds having dicarboxylic acid: synthesis, characterization, molecular docking and DFT studies

Four mixed ligand metal complexes have been synthesized from <i>ortho</i>-phenylenediamine (OPD) Schiff base and a dicarboxylic acid (succinic acid). Using spectral examinations in the UV–Vis, FT-IR, mass, electron paramagnetic resonance, and nuclear magnetic resonance, the prepared ligand and the complexes have been characterized. Numerous methodologies have been employed to examine pharmacological activities, including those related to anti-oxidant, anti-microbial, and DNA binding. Utilizing the B3LYP/6-31G (d) basis set and the Gaussian-09 program, the Density Functional theory investigations have optimized the ligand and its metal complexes’ molecular structures in order to investigate the theoretical properties. Furthermore, all complexes involving the interacting amino acids of the bacterial kinase (PDB ID: 7VKB) and fungal kinase (PDB ID: 6U6A) underwent molecular docking studies. In the results, metal complex [CuL(L₁)] showed good DNA binding ability, antimicrobial (Lowest MIC 1.3 µg/mL), antifungal (Lowest MIC 1.2 µg/mL) and anioxidant (Lowest IC₅₀ 2.0 µg/mL) activities which ensure the good drug candidacy potentials of [CuL(L₁)]. Formation of mixed-ligand square planar complexes by incorporating <i>o</i>-phenylenediamine Schiff base and succinic acidConfirming the biological effect of the complexes by quantum mechanical examinations and molecular docking studiesThe outstanding drug-like properties of metal(II) complexes revealed by the <i>in silico</i> SWISS ADME propertyEstablishing the copper complex as potent biological agent by <i>in vitro</i> and <i>in silico</i> studies Formation of mixed-ligand square planar complexes by incorporating <i>o</i>-phenylenediamine Schiff base and succinic acid Confirming the biological effect of the complexes by quantum mechanical examinations and molecular docking studies The outstanding drug-like properties of metal(II) complexes revealed by the <i>in silico</i> SWISS ADME property Establishing the copper complex as potent biological agent by <i>in vitro</i> and <i>in silico</i> studies