CuAAC-Derived Selective Fluorescent Probe as a Recognition Agent for Pb(II) and Hg(II): DFT and Docking Studies
Gurleen Singh, Nancy George, Riddima Singh, Gurjaspreet Singh, Jashan Deep Kaur, Gurpreet Kaur, Harminder Singh, Jandeep Singh
Abstract
H NMR and IR spectra of the synthesized TCT-metal complex also confirmed the metal-ligand binding. Besides, the effect of time and temperature on the binding ability of TCT with Pb(II) and Hg(II) was also studied via UV-vis spectroscopy. Furthermore, density functional theory studies put forward the structural comprehension of the sensor by availing the hybrid density functional (B3LYP)/6311G++(d,p) basis set of theory which was subsequently utilized for investigating its anti-inflammatory potential by performing docking analysis with human leukotriene b4 protein.
Topics & Concepts
ChemistryCycloadditionClick chemistryMetal ions in aqueous solutionDensity functional theoryFluorescence spectroscopyPhotochemistryAzideProton NMRCombinatorial chemistryFluorescenceMetalTriazoleStereochemistryComputational chemistryOrganic chemistryCatalysisQuantum mechanicsPhysicsMolecular Sensors and Ion DetectionClick Chemistry and ApplicationsAdvanced biosensing and bioanalysis techniques