A Virtual Screening Research For The Antitumor Activity Of The Ingredients In LSYQD

Traditional Chinese medicine (TMC) has been used in China for thousands of years and has been useful for many people throughout History. And its effect is mainly based on the active compounds of Chinese medicinal plants. Computer aided drug design and testing as one of important tools has potential application in probing molecular mechanism of bioactive Chinese natural products (CNP). Synergy is an important fundamental for the mechanism of TCM and involves multiple targets and pathways. Therefore, it is needed to develop approaches for synergy studies. In this article, the author has been working on the field of computer-aided drug design application on the compounds in original plants of LongSheYangQuan Decoction (LSYQD).In order to study the drug-like features of LongSheYangQuan Decoction (LSYQD), a Traditional Chinese Medicinal recipe, computational methods were performed to analyze chemical space of the 187 components of LSYQD. Some descriptor distributions were described and principal component analysis (PCA) was performed to map these multiple descriptor values into a 2D plane. Results show that the most of components set from LSYQD may have good drug-like properties. In addition, we made use of molecule docking between the 187 components of LSYQD and 12 cancer targets. And the docking results gave clues that multiple and potential synergism pharmacology existed in pharmacology mechanism of LSYQD.