药物化学

Synthesis, Molecular Modeling and Biological Evaluation of 7-Sulfanylflavone as Anticancer Agents

Abstract

Xuan Qin, Hong-Jia Zhang, Hong-Juan Zhang, Hui Zhang and Hai-Liang Zhu

A series of novel flavonoids derivatives containing sulfhydryl groups have been designed, designing for potential FAK inhibitors. Docking simulation was performed to position these compounds into the FAK active site to determine the probable binding model. Simulation results showed that 5-hydroxy-3-(4-hydroxyphenyl)-7-mercapto-4H-chromen- 4-one(4a),7-mercapto-3-(4-methoxyphenyl)-4H-chromen-4-one(4b) and 5-hydroxy-7-mercapto- 2-phenyl- 4H- chromen- 4-one(4c) displayed the most potent biological activity. So the three compounds have been synthesized. Antiproliferative assay results demonstrated that the three compounds own fairly good antiproliferative activity .Therefore compounds 4a, 4b and 4c would be potential anticancer agents.