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In Silico Discovery of a Small Molecule Suppressing Lung Carcinoma A549 Cells Proliferation and Inducing Autophagy via mTOR Pathway Inhibition

作者:   来源:科研办   发布日期:2018-11-06  浏览次数:

       论文信息:Jiyuan Liu, Li Liu, Zhen Tian, Yifan Li, Changhong Shi, Junling Shi, Sanhua Wei, Yong Zhao, Caiqing Zhang, Bing Bai, Zhinan Chen, ,and Hai Zhang. Mol. Pharmaceutics :2018, 15, 5427−5436

       JCR分区Q1,IF=4.556

       论文摘要:Mammalian target of rapamycin (mTOR) kinase is vital to the regulation of cell growth and proliferation, and it has been taken as a promising target to develop cancer therapies. By reference to the crystal structure of mTOR−PP242, we explored to discover potential ATP-competitive inhibitors of mTOR. Through the integrated use of multiple in silico screenings, the tremendous amount of compounds from the SPECS database were finally reduced to 30. After several rounds of convincing biological tests in A549 cells, the newfound C-4 was identified as a potential ATP-competitive inhibitor of mTOR. Besides A549 cell proliferation suppression caused by C-4, autophagy was also determined through autophagosome observation and autophagy flux detection in C-4 treated A549 cells. We demonstrated that C-4 could inhibit cell growth and proliferation, and this inhibition may be associated with autophagy.

 

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