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A novel series of 4-(1-methyl-1 H -indol-3-yl)-6-(methylthio) pyrimidine-5-carbonitriles ( 4a–i ) was synthesized and evaluated for anticancer potential against cell lines for breast cancer. Compounds  4b ,  4e , and  4h  exhibited prominent cytotoxicity against human breast carcinoma MCF-7 cell line with GI 50  of 2.0, 0.5, and 0.5 µM, respectively. Molecular docking study against EGFR tyrosine kinase could provide valuable insights into the plausible mechanism of action. The compounds could bind with significantly high binding affinity and their binding affinity scores could correlate well with the observed anticancer activity. Furthermore, compounds  4a ,  4c ,  4e ,  4g , and  4i  exhibited significant inflammatory activities as well which could expand the therapeutic domain of this novel series.

Design, synthesis of anticancer and anti-inflammatory 4-(1-methyl-1 H -indol-3-yl)-6-(methylthio) pyrimidine-5-carbonitriles