Novel palladium (II) complexes with iminocoumarin ligands : synthesis, characterisation, electrochemical behaviour, DFT calculations and biological activities, ADMET study and molecular docking

Abstract

New Palladium (II) complexes with a series of iminocoumarin derivatives have been synthesized and charac- terized by analytical analysis, spectral methods, magnetic measurements and thermal studies. The experimental results indicated that the Pd(II) complexes are coordinated to the bidentate iminocoumarin derivatives with a distorted square planar geometry. The DFT calculations were performed in order to optimize the geometric structures, to calculate structural parameters and to explain the chemical reactivity of the synthesized com- pounds. Electrochemical behaviour of the synthesized compounds was studied by cyclic voltammetry. The antioxidant activity of free ligands and their Pd(II) complexes have been evaluated using the DPPH method. The antimicrobial activity was also evaluated in Vitro against two Gram-negative (E. coli, Klebsiella pneumonia), two gram-positive (Staphylococcus aureus, Enterococcus faecalis) and three fungal strains (Candida albicans, Candida tropicalis and Aspergillus niger) using the agar-diffusion method. The ADMET study was also accomplished in order to predict pharmacokinetic and toxicity of the synthesized compounds. Finaly, and in order to study the molecular interaction of the ligand L3 and its corresponding Pd(II) complex with the microbial enzymes; Docking studies were employed