Pharmacophore modeling and virtual screening for the discovery of new transforming growth factor-β type Ⅰ receptor (ALK5) inhibitors
Inhibitors of transforming growth factor-P Type I Receptor (ALK5) have been thought as potential drugs for the treatment of fibrosis and cancer and a considerable number of ALK5 inhibitors have been reported recently. In order to clarify the essential structure-activity relationship for the known ALK5 inhibitors as well as identify new lead compounds against ALK5, 3D pharmacophore models have been established based on the known ALK5 inhibitors. The best pharmacophore model, Hypo1, was used as a 3D search query to perform a virtual screening. The hit compounds were subsequently subjected to filtering by Lipinskis rule of five and docking studies to refine the retrieved hits. Finally a total of 100 compounds were obtained and some of them were selected for further in vitro and in vivo assay studies.
Ji-Xia Ren Lin-Li Li Jun Zou Li Yang Jin-Liang Yang Sheng-Yong Yang
State Key Laboratory of Biotherapy and Cancer Center, West China Hospital West China Medical School, Sichuan University, Chengdu 610047, China
国际会议
武汉
英文
71-77
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）