Synthesis, theoretical investigations, biocidal screening, DNA binding, in vitro cytotoxicity and molecular docking of novel Cu (II), Pd (II) and Ag (I) complexes of chlorobenzylidene Schiff base: Promising antibiotic and anticancer agents

Three new Cu (II), Pd (II) and Ag (I) complexes with bidentate Schiff base ligand 2 ‐[(4‐chlorobenzylidene)amino] phenol were synthesized and characterized. The optimized geometry parameters were evaluated and the total energy of HOMO and LUMO, Mullikan atomic charges, dipole moment, orientation and nonlinear optical properties are discussed. The investigated complexes were tes ted for their antimicrobial and anticancer activities. The obtained results were confirmed by docking and DNA interaction studies. Three new Cu (II), Pd (II) and Ag (I) complexes of bidentate Schiff base ligand 2 ‐[(4‐chlorobenzylidene)amino] phenol (HL) were synthesized. The stoichiometric ratios and physicochemical properties of these complexes were determined using elemental analyses, magnetic measurements, infrared and UV–visible spectra, molar conductivity measurements and thermal analyses. The re sults revealed that the metal ions coordinated with through azomethine nitrogen and phenolic oxygen atoms. AgL and PdL complexes are present in a 1:1 molar ratio with square planar and tetrahedral geometry, respectively, while CuL2 complex is present in a 1:2 molar ratio with octahedral geometry. The electronic structure and nonlinear optical parameters of HL and the studied 1:1 and 1:2 complexes were investigated theoretically at the DFT ‐B3LYP/6‐311G** level of theory. The compounds were screened against various strains of bacteria and fungi. They displayed good results for inhibition aga...
Source: Applied Organometallic Chemistry - Category: Chemistry Authors: Tags: FULL PAPER Source Type: research