Cheminformatics Study On Molecular Mechanism Of Cold/Hot Nature In TCM

It is a long history of the development in Traditional Chinese Medicine(TCM).Differing from the current theory of drug discovery,one drug target one protein for one disease,Traditional Chinese Medicine emphasizes on integrity that contained multiple ingredients to balance the human body.The holistic thinking that can treat complex disease makes extraordinary attention in the world.Although there are a large number of literature related to the research of Chinese medicine,the mechanism of Traditional Chinese Medicine is still difficult to explain by modern scientific theory.Owing to the limitation of current research methods and research technology,the understanding of the mechanism of Traditional Chinese Medicine nature is still the tip of the iceberg,which greatly limits the development of TCM.Most of the mechanism research on Traditional Chinese Medicine are based on cytology test,experimental zoology and other experiments,but these techniques in the interpretation of the mechanism of TCM cannot allow us to quickly and clearly understand the molecular mechanism of TCM.In order to make up for the shortcomings of the current research method,our group trying to find the mechanism of TCM’s 4 natures using small molecules,the theory of Cheminformatics and the TL-SEA algorithm.It may provide the scientific clarification of follow-up TCM’s development and heritage.Based on the principle of similarity of cheminformatics,our research analyzes the natural product information contained in the cold and hot TCM plants.We used the TLSEA algorithm,which can be calculated the association score between cold or hot nature and target protein to establish the relationship between phenotype and target protein.According to the annotations derived from Chinese Pharmacopoeia and previous literatures,we selected representative 22 Cold plants and 10 Hot plants as research materials.And then we collected the natural product of these TCM plants from four databases(TCMD2005,TCMD2009,CNPD,DNP).We were analyzed the relationship between these natural products and the small molecules that collected from the BindingDB database.At last,we can obtain the predicted target protein associated with the two phenotypes of TCM’s nature.Moreover,we also predicted the relation between the TCM natural product and the target protein.We compared and analyzed the predicted result for the TCM Cold & Hot mechanism with other researchers.The result implied that our method has significance.At the same time,our results show that TCM cold-related proteins play an important role in the antibacterial,inflammatory response,diabetes and cancer.TCM hot-related proteins are involved in vasodilatation and coagulation,but also in the occurrence of the tumor.