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- W2292322365 abstract "A three-dimensional quantitative structure–activity relationship (3D-QSAR) model of 42 ATP-competitive Akt inhibitors with the scaffold of 4-(piperazin-1-yl)pyrimidine was constructed using the methods of comparative molecular field analysis (CoMFA) and comparative similarity indices analysis (CoMSIA). We finally obtained an optimal CoMFA model with the cross validation value q 2 = 0.665, the non-cross validation value r 2 = 0.984 and the predictive r 2 pred = 0.970. The optimal CoMSIA model built using the combination of electrostatic, hydrophobic and hydrogen bond donor fields yielded the cross validation value q 2 = 0.718, the non-cross validation value r 2 = 0.959 and the predictive r 2 pred = 0.909. Twelve new compounds were designed and their activities were predicted by the constructed CoMFA and CoMSIA models. The result of further docking analysis was in accordance with that of the 3D-QSAR model, validating the predictive reliability of our model. Furthermore, the result of docking also gave insight into the ligand-protein interactions responsible for high inhibitory potency." @default.
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- W2292322365 date "2014-09-16" @default.
- W2292322365 modified "2023-09-26" @default.
- W2292322365 title "3D-QSAR and molecular docking studies of ATP-competitive Akt inhibitors with the scaffold 4-(piperazin-1-yl)pyrimidine" @default.
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