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

Abstract

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.