# UA-DMSPE Determination of Cu(II), Cd(II), and As(III) in Water, Soil, and Tomato Using a Novel Thiosemicarbazone Sorbent: ICP-OES Performance with DFT Characterization and Antimicrobial-Target Docking

## TL;DR

A new thiosemicarbazone-based method was developed to detect and extract toxic metals in water, soil, and tomatoes, with potential environmental and biomedical applications.

## Contribution

A novel thiosemicarbazone derivative was synthesized and used for selective metal extraction with ICP-OES, not previously reported in the literature.

## Key findings

- The method achieved high sensitivity and low detection limits for Cu(II), Cd(II), and As(III) in real environmental and food samples.
- DFT calculations and molecular docking studies revealed the ligand's electronic properties and antimicrobial potential.
- The procedure showed minimal matrix effects and is suitable for routine trace metal monitoring in complex matrices.

## Abstract

Heavy metal pollution remains a critical global issue
due to the
toxic and bioaccumulative nature of elements, such as Cu­(II), Cd­(II),
and As­(III). Their occurrence in water, soil, and food productsparticularly
vegetablesposes serious ecological and health risks. In this
work, a novel thiosemicarbazone (TSC) derivative was synthesized and
structurally characterized, which has not been previously reported
in the literature. The ligand was covalently immobilized onto a silica-based
sorbent and applied in an ultrasound-assisted dispersive microsolid
phase extraction (UA-DMSPE) protocol for the selective extraction
and preconcentration of Cu­(II), Cd­(II), and As­(III). The method was
validated on real samples, including irrigation water, agricultural
soil, and tomato matrices collected from the Gediz River Basin (Türkiye),
a region of intensive agricultural activity. Coupled with ICP-OES,
the developed procedure provided high sensitivity, low detection limits,
and reliable performance with minimal matrix effects. In addition,
density functional theory (DFT) calculations were performed to probe
the electronic features and reactivity of the ligand, while molecular
docking studies explored its potential antimicrobial interactions.
This integrated approach highlights the multifunctionality of the
TSC ligand, offering both environmental monitoring capabilities and
prospective biomedical applications. Overall, the proposed method
demonstrates analytical robustness, environmental compatibility, and
a strong potential for routine trace metal surveillance in complex
matrices.