【摘 要】
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Recent studies have proved that focal adhesion kinase (FAK) is a new potential therapeutic target in cancer therapy.In this study,a virtual screening was conduc
【机 构】
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StateKeyLaboratoryofPharmaceuticalBiotechnology,NanjingUniversity,Nanjing210023,People'sRepublicofC
【出 处】
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第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
论文部分内容阅读
Recent studies have proved that focal adhesion kinase (FAK) is a new potential therapeutic target in cancer therapy.In this study,a virtual screening was conducted to discover potential candidates for FAK inhibitors.Based on the results,a series of novel oxadiazole derivatives (5a–5q) bearing the benzotriazole group were designed and synthesized for FAK inhibitory evaluation.Among the compounds,5h,which has an ortho methoxy group on the benzene ring,exhibited the most potent inhibitory activity for cancer cell growth with an IC50 value of 11 μM and 0.250 μM against Hela cells and FAK,respectively.Further,the apoptosis assay indicated that compound 5h induced the apoptosis of HeLa cells,and docking simulation showed that 5h could bind to the FAK protein catalytic region.Taking these together,5h could be a lead for discovering novel FAK inhibitors.
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