Molecular Docking Based Study On The Material Base Of Ligusticum Wallichii And Its Mechanism Of Treatment For Brain Ischemia

Traditional Chinese medicine(TCM) has the characteristics of smooth effect, little side effects and high tolerance. It plays a more and more important role in the clinical treatment and receives more and more attention and recognition in modern medicine research and development. The complexity of TCM decides that it has the advantages and characteristics of multiple components, multiple targets and integration regulation. These characteristics make it become the ideal drug of many chronic diseases such as cardiovascular and cerebrovascular diseases. But the effective components are complex and the mechanism is not clear, which become the important obstacles of TCM to the word. Interpretating TCM with modern science and technology, introducing TCM to the word and benefiting all mankind are the ideal and goal of our country several generations of Chinese medicine science and technology workers. Study on material basis of TCM is a prerequisite to elucidate the efficacy of traditional Chinese medicine material, pharmacological effect and its mechanism and clinical efficacy, but also the deep development of traditional Chinese medicine prescription, process improvement and dosage forms, formulating quality standard, improving clinical curative effect, and is an important part of the modernization of traditional Chinese Medicine. How to quickly and effectively clarify material basis of Chinese traditional medicine and from the method and technology to solve the difficult problem of material basis of complex system of traditional Chinese medicine are hot issues of continuing to explore for the domestic and foreign scholars in recent years. In addition, how to explain the mechanism of TCM treatment of related diseases from the molecular level and how to screen potential active compounds of the relevant targets from the TCM compound are also hot research direction.In this study molecular docking method is using to explore the material base of Ligusticum wallichii and its mechanism of treatment for brain ischemia. First of all, from the CTD database(http://sm.nwsuaf.edu.cn/lsp/tcmsp.php) to find the genes associated with cerebral ischemia, and then through the DrugBank database(http://www.drugbank.ca/) screening for the required genes, last the three-dimensional structure of target protein can be obtained from PDB database(http://www.rcsb.org/pdb/home/home.do). The proteins that have been treated save as docking receptors. The chemical composition of Ligusticum wallichii collected from TCMSP database(http://sm.nwsuaf.edu.cn/lsp/tcmsp.php), after the corresponding processing save as candidate small molecules of docking. Then use LibDock module in the Discovery Studio to docking. The score of target corresponding listed drug as threshold to screen the effective components of Ligusticum wallichii treat for brain ischemia.Twelve chemical components were screened in this article, ten of which are reported in the literatures where they are active ingredients of Chuanxiong for treatment on diseases. Combined the current finding, it shows that they may be the main active ingredients in the Ligusticum wallichii of treatment for brain ischemia. This study suggests that the application of molecular docking technology to search for effective components of traditional Chinese medicine is feasible and beneficial to the study of action mechanism of traditional Chinese medicine from the molecular level.