Jahn-Teller distortion in SP-like [Cu(bipy)(triamine)].2BF4 complexes with novel N-H…F/C-H…F synthon: XRD/HSA-interactions, physicochemical, electrochemical, DFT, docking and COX/LOX inhibition

Abstract

New [Cu(bipy)(NNN)].2BF4 water soluble dicationic complexes were made available starting from [Cu(bipy)2Br]Br. The two complexes were isolated in excellent yield and identified via EDX, UV–vis., CV, SEM, FT-IR, CHN-EA, MS, and X-ray data analysis. The CV, IR and UV–Vis. were served to prove the compilation exchange of one bipy from [Cu(bipy)2Br]Br via NNN co-ligands and 2Br counter anions by 2BF4 anions via AgBF4 reagent resulting complexes 1 and 2 with only AgBr precipitate side product. The XRD measurements for complex 1 confirmed the presence of Jahn-Teller distortion square-pyramidal around the Cu(II) center. Moreover, the H…F/C-H…F supramolecular synthon interactions within the lattice were recorded experimentally and then computed via MEP/MAC and HSA calculations. Additionally, the UV–Vis., IR, TGA and electrochemistry behavior have been used to monitor the ligands exchanged processes. The anti-inflammatory effectiveness of the desired complexes was evaluated by measuring their inhibitory effects on the enzymes lipoxygenase (LOX) and cyclooxygenase (COX-1 and 2). Furthermore, molecular docking surveys were implemented to explain the collected LOX/COX anti-inflammatory results.