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Design, structural characterization, biological evaluation and molecular docking studies of methylindole bearing thiocarbamoylpyrazole moieties

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Title Design, structural characterization, biological evaluation and molecular docking studies of methylindole bearing thiocarbamoylpyrazole moieties
 
Creator Matilda, J Jani
Reji, TF Abbs Fen
 
Subject Butylated hydroxyanisole (BHA)
DFT
Heterometrus laoticus cytochrome
Indole
Pyrazole
 
Description 418-429
Numerous 3- (5-aryl-1-thiocarbamoylpyrazol-3-yl)-1-methylindole derivatives have been synthesized and their structures
were confirmed by elemental analysis, 1HNMR, 13CNMR, IR and mass spectra. The synthesized indoylpyrazole compounds
were evaluated for their biological activity. The obtained results revealed clearly that compounds IVb and g displayed the
highest antioxidant activity and compounds g and i which exhibited good anti-tubercular activity; whereas, the same
compound IVb exhibited excellent activity against HeLa (human cervical carcinoma) cancer cell lines. Theoretical
calculation of the title compounds were carried out using density functional theory method. The geometrical optimization of
the prepared target compounds was theoretically analyzed. Based on the geometries the HOMO and LUMO, mulliken
population analysis and reactivity indices were calculated.
 
Date 2024-06-26T10:43:56Z
2024-06-26T10:43:56Z
2024-07
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/64095
https://doi.org/10.56042/ijbb.v61i7.1337
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.61(07) [July 2024]