Molecular docking, free radical scavenging, and DNA interaction studies of drug-based coordination compounds

Abstract

Five-coordinated distorted square pyramidal ternary copper(II) complexes of ciprofloxacin and derivatives of phenanthroline (2,9-dimethyl-1,10-phenanthroline, 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline, 4,5-diazafluoren-9-one, 1,10-phenanthroline-5,6-dione, and 5-nitro-1,10-phenanthroline) with one chlorine at axial position were prepared and were characterized well. Considerable raise in antimicrobial activity was observed because chelation favors the transfer of metal ion to cross the cell membrane barrier, which interferes in normal cell process. Complexes were found to exhibit intercalative mode of binding with DNA with an extent of K b values ranging from 0.725 to 1.827 × 105 M−1. The DNA-binding property of all the complexes have been also examined theoretically using molecular docking study and recommends intercalation binding mode between all complexes and nucleotide base pairs of HS DNA. DNA scissoring activity of complexes was found to be greater than ciprofloxacin by 8 % and more, also the synthesized complexes were found to be potent oxygen radical scavenger with effective concentration ranging of 0.7583–1.6865 µM.