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Title: Computational design, synthesis, structural analysis and biological evaluation some novel N-methylated indole incorporating pyrazole moieties
Authors: Matilda, J Jani
Reji, T F Abbs Fen
Keywords: Acetyl indole;pyrazole;DFT;antioxidant;anticancer
Issue Date: Aug-2021
Publisher: NIScPR-CSIR, India
Abstract: 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.
Page(s): 1121-1127
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.60B(08) [August 2021]

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