关键词: 荨麻属植物, 裂木质素化合物, 5-AR, 5-ARI, 同源模建, 分子对接, ADMET预测

Abstract: 5-Alpha reductase (5-AR) is a key enzyme in the treatment of benign prostatic hyperplasia.Previous studies found that the secolignansas had effect on the 5-AR as inhibitor.In order to study the nettle genus plant and explore the relationship between 5-AR and nonsteroidal inhibitor ecolignans.Homology modeling method was applied to build the three dimensional structure of 5-AR.The obtained protein structure was evaluated by Ramachandran Plot,verify3D and ERRAT program,and optimized by molecular mechanics methods.The optimal protein structure was used for the molecular docking test,the 5-alpha reductase inhibitors were ligands,docked into the active binding sites.The docking data and chart demonstrated that there were 12 binding sites,and 5 of them docked successfully.In addition,41 Secolignansas compounds properties were predicted by ADMET.These results provided the guidance to design new drugs,as well as new ideas for the treatment of benign prostatic hyperplasia.

Key words: nettle genus;5-&alpha, reductase;5-&alpha, reductase inhibitors;homology modeling;docking;ADMET prediction