[Virtual screening study of cathepsin S natural inhibitor].

Cathepsin S is a cysteine protease which is closely related to autoimmune diseases,psoriasis and other diseases. In this study,we used virtual screening method to screen compounds,which from the natural product library of traditional Chinese medicine,with potential inhibitory effect on cathepsin S. The work involved in study on inhibitory mechanism of representative compounds,then analysis of the distribution of these compounds in traditional Chinese medicine and the correlation with disease,so as to provide a new drug research and data-base for cathepsin S. The complex crystal structure of cathepsin S,2FQ9,was used to establish the pharmacophore model of cathepsin S inhibitor,and the best pharmacophore model was selected. As a result,fifty compounds were selected from TCMD database. After molecular docking,65 potential inhibitors were identified. Potential inhibitors can produce multiple intermolecular interactions with targets,resulting in inhibition. There are 58 kinds of traditional Chinese medicines which include 65 natural inhibitors. Data collection and analysis of the nature,flavor xing,channel entry and modern pharmacological effects of these traditional Chinese medicines showed that most of them were related to the biological activity of cathepsin S,which supported the validity of the screening results. Cathepsin S has a certain correlation with autoimmune diseases and can be used as a target for further study of traditional Chinese medicine.