Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors

Citations Over TimeTop 18% of 2013 papers

Abstract

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.

Related Papers

• → Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications(2009)140 cited
• → AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding Pockets(2020)27 cited
• → Docking compared to 3D-pharmacophores: the scoring function challenge(2010)37 cited
• → Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors(2008)36 cited
• → Identification of Novel β3-Adrenoceptor Agonists Using Energetic Analysis, Structure Based Pharmacophores and Virtual Screening(2012)4 cited