Theoretical studies on Copper(II) complexes based on different carboxylate ligands: Hirshfeld surface analysis and molecular docking studies
Abstract
Abstract Hirshfeld surface analysis and molecular docking study were carried out on a series of copper complexes formulated; [Cu II 2 (C 6 H 5 COO) 4 (C 6 H 5 COOH) 2 ] , C 6 H 5 COOH = benzoic acid (1), [Cu(ppa) 2 (H 2 O)2]n, ppa = 3-Pyridinepropionic acid ( 2 ) and [Cu(N 3 )(C 6 H 5 COO)(MeOH)] n (3). Hirshfeld surface investigation is explored for analysing molecular attractions and indicating all of the supramolecular communications of the crystal arrangement. The 2D graphs of 1 and 2 are identical, indicating the H∙∙∙H, O∙∙∙H/H∙∙∙O and C∙∙∙H/H∙∙∙C are the major participation of the crystal pattern of arrangement of these molecules, with the H∙∙∙H and O∙∙∙H/H∙∙∙O attachments contributing with 42.4 %, 41.6 % and 9.9 %, 8.9 % for 1 and 2 respectively. In 3 , the 2D plot is decayed to show H∙∙∙H (33%), N∙∙∙H (13.5%) and O∙∙∙H/H∙∙∙O (5.9%), interactions specific region while C∙∙∙H/H∙∙∙C has 13 % of intermolecular interactions. Molecular docking studies in 1-3 indicates about the minimum relative interaction energies in these complexes are -6.2, -7.8 and -7.6 kcal/mol and these negative values suggest greater binding potentials of the complexes to DNA.