Issue 37, 2025

‘Click’ generated indole appended thiosemicarbazone–triazole cojoined organosilane: a sensor for the recognition of Hg2+ ions, in silico docking and in vitro cytotoxic evaluation

Abstract

Developing a simple, selective, rapid and low-cost method for the detection of heavy metal ions is a fascinating area of research in environmental and biological analysis. Herein, we describe the influence of Hg2+ ions on the UV-vis absorbance responses of designed indole appended thiosemicarbazone–triazole linked organosilane (3a). A highly efficient and stereoselective, Cu(I) catalyzed ‘click chemistry’ approach was employed to stitch diverse structural units in a single framework to produce the designed ligand 3a. Techniques such as infrared spectroscopy, nuclear magnetic resonance (1H and 13C), single crystal X-ray crystallography, thermogravimetric analysis and mass spectrometry were used to characterize organosilane 3a and its precursor alkyne 2a. The UV-vis spectral analysis of ligand 3a with different metal cations showed a particular type of binding and identification for Hg2+ ions with negligible interferences from the other metal ions. With chemosensor 3a, the detection limit and association constant value for Hg2+ were calculated using the linear calibration curve and BH-plot respectively. Their binding interactions with Hg2+ ions were also evaluated through density functional theory (DFT). Additionally, the cytotoxicity of organosilane 3a was examined in the poeciliopsis lucida hepatocellular carcinoma-1 (PLHC-1) cell line which showed a higher EC50 value of 51.28 ± 6.1384 μM. Furthermore, pharmacophore modelling and molecular docking studies were performed with Escherichia coli DNA gyrase II topoisomerase enzyme which revealed the effective association between ligands and proteins.

Graphical abstract: ‘Click’ generated indole appended thiosemicarbazone–triazole cojoined organosilane: a sensor for the recognition of Hg2+ ions, in silico docking and in vitro cytotoxic evaluation

Supplementary files

Article information

Article type
Paper
Submitted
17 May 2025
Accepted
09 Aug 2025
First published
11 Aug 2025

New J. Chem., 2025,49, 16056-16069

‘Click’ generated indole appended thiosemicarbazone–triazole cojoined organosilane: a sensor for the recognition of Hg2+ ions, in silico docking and in vitro cytotoxic evaluation

G. Singh, Sushma, H. Kaur, A. Dalal, S. C. Sahoo, J. Singh, N. George, M. A. Esteban and C. Espinosa-Ruíz, New J. Chem., 2025, 49, 16056 DOI: 10.1039/D5NJ02083B

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