DNA interaction perspectives of sulphur containing Knoevenagel condensed copper(II) complexes: Molecular docking, DFT, anti-biogram and insilico assessment

Abstract

The present work describes the synthesis of a few novel Knoevenagel condensed copper(II) complexes from Schiff bases of thiosemicarbazide derivatives. The synthesized compounds have been characterized by various analytical and spectral techniques. The DFT calculations were carried on these compounds using Gaussian 09 W software which theoretically confirmed the change in UV–Vis electronic transitions after complexation. Interestingly, optimization and DFT calculations corroborated the stability and biological approachability of these copper complexes. Also, pharmacokinetic properties of the synthesized compounds have been computed using SWISS ADME online software which theoretically supports the oral mode of administration of the drug and its lead like activity. Moreover, all the copper complexes have the ability to undergo intercalative binding with CT-DNA, which has been confirmed by UV absorption studies, viscosity measurements, CV studies and molecular docking.