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

Abstract

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