Int J Med Sci 2013; 10(3):265-275. doi:10.7150/ijms.5344
Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors
1. College of Chemical Engineering, Sichuan University, Sichuan, Chengdu, 610065, China;
2. College of Computer Science, Southeast University for Nationalities, Sichuan, Chengdu, 610041, China.
Akt2 is considered as a potential target for cancer therapy. In order to find novel Akt2 inhibitors which have different scaffolds, structure-based pharmacophore model and 3D-QSAR pharmacophore model were built and validated by different methods. Then, they were used for chemical databases virtual screening. The selected compounds were further analyzed and refined using drug-like filters and ADMET analysis. Finally, seven hits with different scaffolds were picked out for docking studies. These seven hits were predicted to have high inhibitory activity and good ADMET properties, they may act as novel leads for Akt2 inhibitors designing.
Keywords: Akt2, inhibitor, pharmacophore, docking, virtual screening.
Fei J, Zhou L, Liu T, Tang XY. Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors. Int J Med Sci 2013; 10(3):265-275. doi:10.7150/ijms.5344. Available from http://www.medsci.org/v10p0265.htm