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Issue 4, 2018
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Dual in vitro and in silico analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene

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Abstract

A new fluorescent thiacalix[4]arene dinaphthalene sulfonate (TCDNS) was synthesized by a reaction of thiacalix[4]arene with naphthalene sulfonyl chloride. TCDNS was characterized by 1H-NMR, 13C-NMR, and ESI-MS spectrometric analyses. The selectivity of fluoroionophore was analyzed for 4-nitrotoluene (4-NT) and 2,3-dinitrotoluene (2,3-DNT) among various nitroaromatic compounds (NACs) using the spectrofluorimetric technique. 4-NT and 2,3-DNT behave as the strong emission quenchers for TCDNS. The information about the complexation of TCDNS with 4-NT and 2,3-DNT was revealed by ESI-MS and 1H NMR analysis. A standard addition method was used for the detection of 4-NT and 2,3-DNT in a water sample. The complex formation in the cases of TCDNS⊃4-NT and TCDNS⊃2,3-DNT has been demonstrated by molecular docking and dynamics simulation techniques.

Graphical abstract: Dual in vitro and in silico analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene

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Publication details

The article was received on 06 Oct 2017, accepted on 09 Jan 2018 and first published on 10 Jan 2018


Article type: Paper
DOI: 10.1039/C7NJ03820H
Citation: New J. Chem., 2018,42, 2682-2691
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    Dual in vitro and in silico analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene

    K. Modi, U. Panchal, C. Patel, K. Bhatt, S. Dey, D. Mishra and V. K. Jain, New J. Chem., 2018, 42, 2682
    DOI: 10.1039/C7NJ03820H

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