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An in silico mechanistic insight into HDAC8 activation facilitates the discovery of new small-molecule activators.

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第一作者： Jintong,Du

第一单位： Shandong Cancer Hospital, Shandong University, Jinan, Shandong 250012, China; Shandong Cancer Hospital and Institute, Shandong First Medical University and Shandong Academy of Medical Sciences, Jinan, Shandong 250117, China.

作者： Jintong,Du ^[1] ; Wen,Li ^[2] ; Bo,Liu ^[3] ; Yingkai,Zhang ^[4] ; Jinming,Yu ^[1] ; Xuben,Hou ^[5] ; Hao,Fang ^[6]

作者单位： Shandong Cancer Hospital, Shandong University, Jinan, Shandong 250012, China; Shandong Cancer Hospital and Institute, Shandong First Medical University and Shandong Academy of Medical Sciences, Jinan, Shandong 250117, China. ^[1] Department of Medicinal Chemistry and Key Laboratory of Chemical Biology of Natural Products (MOE), School of Pharmacy, Shandong University, Jinan, Shandong 250012, China. ^[2] Shandong Cancer Hospital and Institute, Shandong First Medical University and Shandong Academy of Medical Sciences, Jinan, Shandong 250117, China. ^[3] Department of Chemistry, New York University, New York, NY 10003, United States; NYU-ECNU Center for Computational Chemistry, New York University-Shanghai, Shanghai 200122, China. ^[4] Department of Medicinal Chemistry and Key Laboratory of Chemical Biology of Natural Products (MOE), School of Pharmacy, Shandong University, Jinan, Shandong 250012, China; Department of Chemistry, New York University, New York, NY 10003, United States. Electronic address: hxb@sdu.edu.cn. ^[5] Department of Medicinal Chemistry and Key Laboratory of Chemical Biology of Natural Products (MOE), School of Pharmacy, Shandong University, Jinan, Shandong 250012, China. Electronic address: haofangcn@sdu.edu.cn. ^[6]

关键词 Activator HDAC8 Molecular dynamics simulation Virtual screening