A novel sulphonyl thiourea derivatives (7a-m) containing 4,6-diarylpyrimidine moiety exhibited the remarkable dual inhibitory activity against the human carbonic anhydrase hCA IX and XII isoenzymes and some cancer cell lines. Some thioureas had significantly more potent inhibitory activity against these isoenzymes. Two compounds 7c and 7d were the most potent inhibitors against tumour-associated hCA IX and hCA XII isoenzymes. Furthermore, these compounds were also exhibited remarkable inhibitions against some cancer cell lines, such as human breast adenocarcinoma (MCF-7), human liver adenocarcinoma (HepG2), human cervical epithelial carcinoma (HeLa), and human lung cells (A549). They were subjected to in silico screening for molecular docking and molecular dynamics simulations. The results of in vitro and in silico studies revealed that compounds 7c and 7d were the most promising derivatives in this series due to their significant effects on studied hCA IX and hCA XII isoenzymes, respectively. The results showed that the sulphonyl thiourea moiety was accommodated deeply in the active site and interacted with the zinc-ion in the receptors.
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