Analyzing cadmium-phytochelatin2 complexes in plant using terahertz and circular dichroism information

Phytochelatins are plants’ small metal-binding peptides which chelate internal heavy metals to form nontoxic complexes. Detecting the complexes in plants would simplify identification of cultivars with both high tolerance and enrichment capabilities for heavy metals which represent phytoextraction performance. Thus, a terahertz spectroscopy combined with density functional theory, chemometrics and circular dichroism was used for characterization of phytochelatin2 (PC2), Cd-PC2 mixture standards, and pak choi (Brassica chinensis) leaves as a plant model. Results showed PC2 chelates Cd2+ in a 2:1 ratio to form Cd(PC2)2 complex; Cd connected to thoils of PC2 and changed β-turn and random coil of PC2 peptide chain to β-Sheet which presented as terahertz vibrations of PC2 around 1.03 and 1.71 THz being suppressed; the best models for detecting the complex in pak choi were obtained by partial least squares regression modeling combined with successive projections algorithm selection; the models used PC2 as a natural probe for visualizing and quantifying chelated Cd in pak choi leaf and achieved a limit of detection up to 1.151 ppm. This study suggested that terahertz information of the heavy metal-PCs complexes is qualified for representing a simpler alternative to classical index for evaluating phytoextraction performance of plant; it provided a general protocol for structure analysis and detection of heavy metal-PCs complexes in plant by terahertz absorbance. [Display omitted] •Terahertz spectroscopy, DFT and circular dichroism analyzed Cd(PC2)2 complex.•Cd changed β-turn and random coil of PC2 peptide chain to β-Sheet during chelation.•PC2 was used as a natural probe for visualizing and quantifying chelated Cd.•Terahertz information of Cd(PC2)2 was qualified for evaluating phytoextraction.