Synthesis, molecular modeling and anticancer activity of new coumarin containing compounds

A series of new coumarin containing compounds were synthesized from 4-bromomethylcoumarin derivatives 2a, b and different heteroaromatic systems 4a-e, 6a-d, 8, 10 via methylene thiolinker. Twenty-four compounds were screened biologically against two human tumor cell lines, breast carcinoma MCF-7 and hepatocellular carcinoma HePG-2, at the national cancer institute, Cairo, Egypt using 5-fluorouracil as standard drug. Compounds 5h, 7d, 7h, 9a, 13a and 13d showed strong activity against both MCF-7 and HepG-2 cell lines with being compound 13a is the most active with IC50 values of 5.5 mu g/ml and 6.9 mu g/ml respectively. Docking was performed with protein 1KE9 to study the binding mode of the designed compounds. (C) 2017 The Authors. Production and hosting by Elsevier B.V. on behalf of King Saud University.