A Five-Coordinate Copper(II) Complex Constructed from Sterically Hindered 4-Chlorobenzoate and Benzimidazole: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, DFT, Docking Studies and Antibacterial Activity

Abstract

A new CuII complex (1) was synthesized by reacting 4-chlorobenzoic acid, benzimidazole and metal salt using ethanol–water (1:1 v/v) as a solvent at room temperature. The complex was characterized by single-crystal X-ray analysis, FTIR and UV—vis spectroscopy. A distorted square pyramidal geometry of the CuII center was observed from the single-crystal X-ray study, which also revealed that the uncoordinated oxygen atom of the carboxylate anions forms intermolecular hydrogen bonds with the N–H groups of the benzimidazole ligands. The Hirschfeld analysis results revealed that the molecular packing of 1 is mainly controlled by O…H (12.7%), Cl..H (16.4%), C...H (24.4%) and H...H (31.1%) contacts. Density functional theory (DFT) calculations were performed to compute the HOMO–LUMO energy gap and electrostatic potential map for the charge transfer regions within the molecule and identify the possible electrophilic and nucleophilic regions of the molecule. A number of reactivity parameters calculated on the basis of EHOMO and ELUMO show its significant polarizability and reactive nature. Complex 1 was also examined and screened for its potential antibacterial effect using the agar well diffusion method. The newly synthesized complex showed an effective and higher killing rate of the microbes in antibacterial testing compared to the parent ligand. The CuII complex (1) showed an enhanced inhibitory activity against P. aeruginosa and equally demonstrated greater binding affinity with DNA gyrase (1KIJ) compared to its ligands according to the molecular docking studies.

Insight into the inhibitory potential of metal complexes supported by (E)-2-morpholino-N-(thiophen-2-ylmethylene)ethanamine: synthesis, structural properties, biological evaluation and docking studies

“…In addition, corrected protonation was achieved using a 3D protonate module in the MOE with a generalized Born/volume integral electrostatic function. 36,37 After molecular docking with an active site, optimal conformation was selected for final docking to conduct docking analysis and calculate the physiochemical descriptors. 38…”

Synthesis, Crystal Structure, and Analysis of Hirshfeld Surface of Hexa (4‐Aminopyridine) Triscopper(II) Carbonate Trihydrate

“…[ 41 ] Organic metal materials have provided enormous opportunities for the study of structure‐property interactions. [ 42 ] The copper ion is one of the most studied metals in coordination chemistry due to its biomedical profile and various applications. [ 43 ] The organic molecules serve as potential barriers, while the inorganic molecules function as potential wells.…”