Pharmacophore identification, virtual screening and biological evaluation of prenylated flavonoids derivatives as PKB/Akt1 inhibitors

X Dong, X Zhou, H Jing, J Chen, T Liu, B Yang…

文献索引：Dong, Xiaowu; Zhou, Xinglu; Jing, Hui; Chen, Jianzhong; Liu, Tao; Yang, Bo; He, Qiaojun; Hu, Yongzhou European Journal of Medicinal Chemistry, 2011 , vol. 46, # 12 p. 5949 - 5958

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被引用次数: 13

摘要

A total of 24 well-defined PKB/Akt1 inhibitors were used to generate pharmacophore models applying Catalyst/HypoGen program. The best ranked model (Hypo_1) was then validated by cost analysis, prediction capability, Cat-Scramble and receiver operating characteristic (ROC) studies. Then, pharmacophore-based virtual screening combined with docking study was performed to search an in-house compound database. Nine preferable hits 75–80, ...