Abstract
Binuclear copper(II) cocrystal "[Cu-2(valdien)(2)center dot center dot center dot 2Cl(2)CHCOOH]," 1 was synthesized from H(2)valdien scaffold and anticancer drug pharmacophore "dichloroacetic acid" embedded with two Cu(II) connected via a hydrogen bonded network. [Cu-2(valdien)(2)center dot center dot center dot 2Cl(2)CHCOOH] 1 was thoroughly characterized by single-crystal XRD and by other spectroscopic techniques. The non-covalent interaction (NCI) index and Hirshfeld surface analysis were used to study the various kinds of interactions (O center dot center dot center dot H, N center dot center dot center dot H, H center dot center dot center dot Cl, Cu center dot center dot center dot H, C center dot center dot center dot O, N center dot center dot center dot O, C center dot center dot center dot Cl, and O center dot center dot center dot Cl, etc.) responsible for the stabilization of crystal lattice. [Cu-2(valdien)(2)center dot center dot center dot 2Cl(2)CHCOOH] 1 was validated as potential antitumor drug entity by studying its DNA binding profile, cleavage mechanism with pBR322 by gel electrophoretic assay and in vitro cytotoxicity on MCF-7 cancer cell lines. The mechanistic pathways were also deduced via dual staining AO/EB of cancer cells which confirmed the potential of the cocrystal [Cu-2(valdien)(2)center dot center dot center dot 2Cl(2)CHCOOH] 1 to act as effective anticancer agent towards breast cancers.