Discovery of natural 15-LOX small molecule inhibitors from Chinese herbal medicine using virtual Screening, biological evaluation and molecular dynamics studies.

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第一作者： Yatong,Li

第一单位： School of Traditional Chinese Medicine, Capital Medical University, Fengtai District, Beijing 100069, China.

作者： Yatong,Li ^[1] ; Yuxin,Zhang ^[2] ; Xia,Wu ^[3] ; Yanbin,Gao ^[3] ; Junfang,Guo ^[1] ; Yulang,Tian ^[1] ; Ziyue,Lin ^[1] ; Xing,Wang ^[4]

作者单位： School of Traditional Chinese Medicine, Capital Medical University, Fengtai District, Beijing 100069, China. ^[1] Key Laboratory of Ethnomedicine, School of Pharmacy, Ministry of Education, Minzu University of China, Haidian District, Beijing 100081, China. ^[2] School of Traditional Chinese Medicine, Capital Medical University, Fengtai District, Beijing 100069, China; Beijing Key Lab of Traditional Chinese Medicine Collateral Disease Theory Research, Capital Medical University, Fengtai District, Beijing 100069, China. ^[3] School of Traditional Chinese Medicine, Capital Medical University, Fengtai District, Beijing 100069, China; Beijing Key Lab of Traditional Chinese Medicine Collateral Disease Theory Research, Capital Medical University, Fengtai District, Beijing 100069, China. Electronic address: wangxing@ccmu.edu.cn. ^[4]

关键词 15-LOX inhibitors Enzyme inhibition assay Molecular docking Molecular dynamics simulations Virtual screening