Copper(I) iodide complex with 4-pyridinecarboxaldehyde ligand: Synthesis, spectroscopic characterisation, AIM and NCI analysis combined with molecular docking and antibacterial activity studies

Abstract

In this article, we synthesized a [CuI(4-pyridinecarboxaldehyde)4] complex characterized by CHN analy-ses, FT-IR, UV-Vis, and DFT. The spectroscopic characteristics and biological activities of the synthesized complex were investigated using quantum mechanical methods using combined experimental and com-putational approaches. The orbital NBO and topological AIM approaches were used to investigate inter-molecular interactions. According to the second-order perturbation energy analysis, the majority of the E (2) stabilization energies of of LP(N) -> LP *(Cu) are higher than those of LP(I) -> LP *(Cu), implying that the nitrogen atom in the complex is the main contributor to coordination. In addition, the biological ac-tivities of the title complex were investigated by using molecular docking analysis. In this investigation, the title Cu (I) complex was the most active molecule, with the maximum antibacterial activity against S. aureus and S. epidermidis infections that should be further clinically investigated due to its effective anti and anti-quorum sensing properties. The title complex showed good antiquorum-sensing activity when tested against C. violaceum ATCC 12472. Furthermore, in-silico molecular docking investigations corrobo-rated the chemical activity correlations. The Cu (I) combination has a maximum dock score for some of the active chemicals.(c) 2022 Elsevier B.V. All rights reserved.