Journal
CHEMISTRYSELECT
Volume 3, Issue 30, Pages 8669-8677Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/slct.201801867
Keywords
Borax; domino reaction; green synthesis; Hirshfeld Surface Analysis; molecular docking
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Funding
- IIT Patna
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Borax efficiently catalysed the synthesis of a series of spirooxindole and chromeno[2,3-b]pyridine-3-carbonitrile derivatives in domino fashion via Knoevenagel condensation followed by Michael addition. This synthetic scheme is operationally simple, affording excellent yield and can be considered as an approach towards 'green chemistry'. In-silico docking studies of the synthesized molecules were carried to investigate the antitumor activity and to predict its binding affinity and orientation at the active site of human anaplastic lymphoma protein (Protein Data Bank (PDB): 2xp2). Molecular docking studies indicated that 2-amino-5'-chloro-7,7-dimethyl-2',5-dioxo- 5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-3-carbonitrile (1 e) and 2'-amino-5-chloro-2,5'-dioxo-5'H-spiro[indoline-3,4'pyrano[3,2-c]chromene]-3'-carbonitrile (2 b) appeared to show strong interactions at the receptor active site with predicted binding energy of 8.47 kcal/mol and 9.19 kcal/mol respectively. A detailed analysis of topology of the compounds 1 e and 2 b were also determined by X-ray crystallography and Hirshfeld surface analysis to get an insight of the packing and intermolecular interactions in their molecular structure.
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