Topomer CoMFA and Virtual Screening Studies of Azaindole Class Renin Inhibitors.

This study also adopted the methodology of fragment-based drug design (FBDD) to virtual screen new renin inhibitors by using Topomer Search technology. The R1-group of the compound No. 13 with the highest activity was chosen as the basic scaffold, and its remaining R2-group acted as a query to screen 142,025 molecules of ZINC database for similar fragments. The obtained 30 fragments with the highest R2-group contribution values were added to the basic scaffold respectively. Finally 30 new azaindole compounds with potent high activities were obtained. Further the binding modes were studied by using Surflex-Dock. The docking results showed good binding interactions of the designed compounds with the renin protein, thus the rationality of this design was further verified from the perspective of the renin receptor. PMID: 24392830 [PubMed - as supplied by publisher]
Source: Combinatorial Chemistry and High Throughput Screening - Category: Chemistry Authors: Tags: Comb Chem High Throughput Screen Source Type: research