Molecular docking is used in computer-aided drug design. In recent years, molecular docking has been used widely in TCM research. It also provides a new strategy for the study of the material basis and mechanism of action of components within TCM formulations.22 We downloaded the appropriate crystal structures of the proteins in caspase-3, caspase-9, Bax and Bcl-2 from PDB, and imported them into Discovery Studio. Simultaneously, the XYS–IS interaction network was analyzed in depth. Compounds with a high degree of interaction were taken to be the potential active ingredients of XYS in IS treatment. The MOL files of these active ingredients were imported into Discovery Studio. The “ligand docking” module was used for molecular docking. The docking score of the target protein and ligand was taken to be the threshold value.

Note: The content above has been extracted from a research article, so it may not display correctly.

Please log in to submit your questions online.
Your question will be posted on the Bio-101 website. We will send your questions to the authors of this protocol and Bio-protocol community members who are experienced with this method. you will be informed using the email address associated with your Bio-protocol account.

We use cookies on this site to enhance your user experience. By using our website, you are agreeing to allow the storage of cookies on your computer.