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Computational design, synthesis, structural analysis and biological evaluation some novel N-methylated indole incorporating pyrazole moieties

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Title Computational design, synthesis, structural analysis and biological evaluation some novel N-methylated indole incorporating pyrazole moieties
 
Creator Matilda, J Jani
Reji, T F Abbs Fen
 
Subject Acetyl indole
pyrazole
DFT
antioxidant
anticancer
 
Description 1121-1127
A new method for N-methylation of indoles using methylating reagent dimethyl sulphate has been developed. Structures
of the newly synthesized compounds have been established by elemental analysis and spectral data and evaluated as
biological activity. The synthesized indoyl pyrazole compounds have been evaluated for their antioxidant and anticancer
activities. The obtained results reveal clearly that compounds IVb and e display the highest antioxidant activity and
compounds c and f exhibit better radical scavenging ability; whereas the same compound IVb exhibits excellent activity
(IC50 24μM) against HeLa (human cervical carcinoma) cancer cell lines. Theoretical calculation of the title compounds have
been carried out using density functional theory method. The geometrical optimization of the prepared target compounds has
been theoretically analyzed. Based on the geometries, the HOMO and LUMO, Mulliken population analysis and reactivity
indices have been calculated.
 
Date 2021-09-29T09:47:54Z
2021-09-29T09:47:54Z
2021-08
 
Type Article
 
Identifier 0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/58186
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC-B Vol.60B(08) [August 2021]