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

Abstract

Four mixed ligand metal complexes have been synthesized from ortho-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)].