Novel methods for high efficiency and rapid getting fine three dimensional structure of target protein composite body and target molecule target molecule

Abstract

This invention provides one effective and rapid method to extract target molecule and target compound find three dimensional structure from Chinese medicine product, which uses target protein transistor stricture as base and uses X ray transistor means to filter the product for active component and for study from one new respective.

Description

technical field [0001] The invention relates to a new method for efficiently and quickly obtaining the fine three-dimensional structure of a target molecule and target protein complex from a natural product mixture system (natural product mixture candidate library) such as traditional Chinese medicine, and belongs to the field of drug screening methods. Background technique [0002] Natural products, also known as secondary metabolites (Secondary Metabolites), have structural diversity and biological activity diversity. Natural products and their derivatives have played an unlimited role in the treatment of diseases in the past, and are also one of the most potential resources in the process of drug development today (Newman DJ, et al. Nat Prod Rep, 2000, 17(3): 215-234: Lee K-H. J Nat Prod. 2004, 67(2): 273-283). However, in the past 10 years, the research interest of natural products in the pharmaceutical industry has declined, mainly due to the lack of compatibility of t...

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Problems solved by technology

[0016] But this method also has its own limitations: first, the groups with smaller molecular weight are not easy to mix with the small molecules (such as DMSO) existing in the crystallization solution in the electron density of low resolution (resolution below 2.5 Ȧ). etc.), ions (such as acid radical ions, etc.), etc., so the crystal quality of the target protein is required to be high, which greatly limits the scope of the target protein; secondly, small molecules that can exist stably and have a molecular weight of 200Da The types of groups are limited, and there are only hundreds to thousands of components in the currently used candidate libraries for fragment-based screening, which greatly limits the possibility of hits; again, this screening method will use many Natural products that cannot be synthesized and decomposed into basic groups are excluded from the scope of drug screening, limiting the scope of screening

Not only is this process slow, inefficient, and labor-intensive, but it also does not guarantee that the screened lead compounds are chemically feasible

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