Copper(II)-sulfonamide Schiff base complexes: Structure, biological activity and theoretical interpretation

[(SMX=C-C6H2(o,p-Cl2)-O)](2)Cu (1) and [(STZ-NC-C6H2(o,p-Cl-2)-O)](2)Cu (2) (SMX: Sulfamethoxazole; STZ: Sulfathiazole) have been characterized by spectroscopic data and the structural confirmation of 2 has been carried out by single crystal X-ray diffraction studies. The structure shows distorted square pyramid geometry and ligand serves as N, O chelator and OH2 occupies the axial position. Packing shows hydrogen bonded 1D chain and pi-pi interaction generates 2D supramolecular structure. Anticancer activity of the complexes against human breast cancer cell (MDA-MB 231) lines shows considerably low IC50, 82 mu M (1) and 53 mu M (2). DNA interaction of the complexes, 1 and 2, determines the binding constants 1.515 x 10(5) M-1 (1) and 1.164 x 10(5) M-1 (2). Docking studies have been performed with the DNA structure (PDB id 1ZEW) to establish drug activity by groove binding. (C) 2018 Elsevier Ltd. All rights reserved.