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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
Author(s) -
Nehra Nidhi,
Kumar Tittal Ram,
Ghule Vikas D.,
Kumar Nikhil,
Kumar Paul Avijit,
Lal Kashmiri,
Kumar Ashwini
Publication year - 2021
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202003919
Subject(s) - adme , benzothiazole , chemistry , combinatorial chemistry , triazole , molecule , proton nmr , docking (animal) , propellane , alkyl , 1,2,3 triazole , click chemistry , fluorescence , stereochemistry , computational chemistry , organic chemistry , biochemistry , medicine , nursing , bicyclic molecule , in vitro , physics , quantum mechanics
A 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, 1 H‐NMR, 13 C‐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 (0.28×10 5 M −1 to 2.91×10 5 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).