1 Dual in vitro and in silico analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene Krunal Modi, a* Urvi Panchal b , Chirag Patel c , Keyur Bhatt d , Shuvankar Dey b , Divya Mishra b , V.K.Jain b a. J. Heyrovsky Institute of physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova2155/3, 182 23 Prague 8, Czech Republic. b. Department of Chemistry, University School of Sciences, Gujarat University, Ahmedabad , Gujarat, India, 380 009. c. Department of Botany, Bioinformatics and Climate Change Impacts Management, University School of Science, Gujarat University, Ahmedabad-380 009, Gujarat, INDIA.. d. Department of Chemistry, Ganpat university, Kherwa, Gujarat, India, 384 012. Supplementary material S1 Materials and Methods S2 Mass of TCDNS S3 1 H NMR of TCDNS S4 13 C NMR of TCDNS S5 Bar graph showing % quenching of TCDNS upon addition of different NACs S6 Fluorescence decay curves upon addition of different concentrations (60,120, 180 and 240 µM) of 2,3-DNT. Fluorescence decay curves were monitored at 342 nm S7 Fluorescence decay curves upon addition of different concentrations (50,100, 150 and 200 µM) of 4-NT. Fluorescence decay curves were monitored at 342 nm S8 Binding constant and quantum yield for ligand TCDNS in the presence of NACs S9 NMR Titration of TCDNS⊃2,3-DNT S9 A) Expansion of (a) and (b) section in NMR Titration of TCDNS⊃2,3-DNT B) Expansion of (c) section in NMR Titration of TCDNS⊃2,3-DNT C) Expansion of (d) section in NMR Titration of TCDNS⊃2,3-DNT S10 NMR Titration of TCDNS⊃4-NT S10 A) Expansion of (a) section in NMR Titration of TCDNS⊃4-NT B) Expansion of (b) and (c) section in NMR Titration of TCDNS⊃4-NT C) Expansion of (d) section in NMR Titration of TCDNS⊃4-NT S11 TCDNS geometry optimization total energy graph S12 TCDNS geometry optimization other graph S13 Docking Details of TCDNS with Different NACs S14 Docking Energy Bar Graph of TCDNS with Different NACs S15 Molecular docking result S16 Statistical (Quality analysis) data for the Molecular dynamics study. S17 Simulation quality analysis energy graphs of TCDNS⊃2,3-DNT S18 Simulation event analysis energy graphs of TCDNS⊃2,3-DNT S19 Simulation quality analysis energy graphs of TCDNS⊃4-NT S20 Simulation event analysis energy graphs of TCDNS⊃4-NT S21 LOD calculations for TCDNS with 2,3-DNT and TCDNS with 4-NT S22 Comparison of various optical methods with those in recent papers on the detection of NACs. Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018