Cu(i)-catalysed 1,2,3-triazole stitched chalcomer assembly as Pb(ii) and Cu(ii) ion sensor: DFT and docking scrutiny

• DOI: 10.1039/d3ra05760g
• Publication Date: 2023-11-03T09:52:07Z
• Authors: Riddima Singh; Gurleen Singh; Nancy George; Gurjaspreet Singh; Anita Devi; Harminder Singh; Gurpreet Kaur; Jandeep Singh
• Keywords: AutoDock; Triazole; Proton NMR

Herein, a 1,2,3-triazole derivative (CBT), synthesized using the Copper(i) catalyzed Alkyne Azide Cycloaddition (CuAAC) procedure, based on chalcone skeleton has been reported, that was implemented as an effective sensor for Pb(ii) and Cu(ii) ions. The CBT characterized spectroscopic techniques such FTIR, NMR (1H 13C), mass spectrometry. sensing behaviour of analyzed UV-Vis spectroscopy, demonstrating selective ions, competitively. correlation plot revealed detection limit ions to be 100 μM 110 respectively. In addition, DFT simulations molecular electrostatic potential (MEP) studies scrutinized binding strategy free its orientation towards metal in metal-ligand complex. probe predicted via online platform Way2drug pharmacological properties, investigating possibility inhibit early atherosclerosis. subsequently docked TRIB1 protein AutoDock Vina demonstrated high affinity with value -6.2 kcal mol-1.