Study On The Methodology Of Chinese Medicine Virtual Screening Based On Pharmacophores

Chinese medicines are the basic elements of TCM (Traditional Chinese Medicine) formulas, and also the main material base on which clinical TCM prevents and cures diseases. Chinese medicines have the following characteristics: multiple ingredients, multiple targets and multiple ways to be effective. Scientifically interpreting the activity mechanisms of Chinese medicines is the base to develop modern Chinese medicines that are secure and active, stable and controllable, the premise to reveal the scientific meaning of TCM and direct clinical rational use of drug, the key to modernize TCM. However, at present, the methods in common use, like Chinese medicine activity evaluation, effective ingredient screening have the following problems: long experimental period, high cost and universal phenomenon of miss. A lot of new methods and techniques for medicinal study have emerged with the advances of computer technology. These accelerate the discovery of new medicines and decrease the blindness and chanciness in searching new medicines. More over, These methods and techniques provide visual expression of theories for pharmic experts and make medicine research to be convenient, intuitionistic, and to have a definite object in view. The three-dimensional pharmacophore construction method is one of the important subjects in the field of computer-aided drug design.A three-dimensional pharmacophore is the spatial arrangement of key chemical features that are recognized by a receptor and are thus responsible for ligand-receptor binding. Once such a pharmacophore model has been derived it can be used to: search for other molecules that contain the same pharmacophore and that may also be active; to explain structure-activity relationships within a series of molecules; and form a basis for the design of new potentially active molecules. The research on pharmacomphore is one of the popular subjects in the field of life science. The research work has been mainly about synthesized drug, and pesticide. However, it has been rarely about Chinese medicines. The modern study has shown that Chinese medicines have special effect on cardiovascular and cerebrovascular diseases. The basic pharmacological effect shows as improving tiny circulation, improving blood dynamics, improving blood rheology, resisting thrombosis, restraining organization's unusual hyperplasia, and restraining inflammation and so on. The effect involves several cardiovascular receptors. Among which, ACE (Angiotensin Convert Enzyme) receptors, PAF (Platelet Activating Factor) receptors, and 5-HT (5-HydroxyTryptamine) receptors have clear structures and broad physiological activity. They adjust the expansion and shrink of blood vessels and the blood fluidity through several ways. They also influence several steps of the pharmacological effect of the blood-activating and...