CuAAC Mediated Synthesis of 2‐HBT Linked Bioactive 1,2,3‐Triazole Hybrids: Investigations through Fluorescence, DNA Binding, Molecular Docking, ADME Predictions and DFT Study

Abstract

AbstractA series of three different classes of benzothiazole linked 1,2,3‐triazole hybrid molecules with varying alkyl spacers (ethyl, propyl, and butyl) between 2‐hydroxyphenyl benzothiazoles and 1,2,3‐triazoles are efficiently synthesized under CuAAC condition. All compounds are satisfactorily characterized by FTIR, 1H‐NMR, 13C‐NMR, ESI‐MS data and structures of some compounds were finally supported by single‐crystal X‐ray diffraction data. Most of the synthesized compounds exhibited good to better DNA binding property (0.28×105 M−1 to 2.91×105 M−1) and well drug‐like properties. Some promising compounds showed good agreement to all experimental and theoretical computed properties (fluorescence study, DNA binding, molecular docking, DFT, and ADME Predictions).