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A novel method for obtaining fine three dimensional structures of target molecules and target protein composite bodies efficiently and rapidly from a mixing system of natural products of traditional C

A natural product, three-dimensional structure technology, applied in the analysis of materials, preparation of test samples, material analysis using radiation diffraction, etc., can solve the problems of limiting the possibility of hits, limiting the range of target proteins, and low efficiency

Active Publication Date: 2009-03-04
NANKAI UNIV +2
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0016] But this method also has its own limitations: First, groups with smaller molecular resolution) electron density is not easy to distinguish from the small molecules (such as DMSO, etc.) The scope of the target protein is limited; secondly, the types of small molecule groups with a molecular weight of 200 Da that can exist stably are limited, and there are only hundreds to thousands of components in the candidate library for fragment-based screening that is widely used at present. , which greatly limits the possibility of hits; again, this screening method excludes many natural products that cannot be synthesized or decomposed into basic groups 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

Method used

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  • A novel method for obtaining fine three dimensional structures of target molecules and target protein composite bodies efficiently and rapidly from a mixing system of natural products of traditional C
  • A novel method for obtaining fine three dimensional structures of target molecules and target protein composite bodies efficiently and rapidly from a mixing system of natural products of traditional C
  • A novel method for obtaining fine three dimensional structures of target molecules and target protein composite bodies efficiently and rapidly from a mixing system of natural products of traditional C

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0119] Preparation of samples in a candidate library of natural product mixtures

[0120] Preparation of Candidate Samples of Sichuan-Tibetan Fragrant Tea Vegetable (I.pharicus (Prain) Murata)

[0121] 1 Preparation of extract extract:

[0122] Take 500 grams of dried and pulverized Sichuan-Tibet fragrant tea and vegetable medicinal materials, extract with 4500 ml of 95% ethanol under reflux, extract 3 times, each time for 2 hours, combine the extracts, and concentrate to obtain the extract;

[0123] 2 Preparation of the ethyl acetate fraction:

[0124] Weigh 10.5 grams of this extract, suspend it with 85 milliliters of double distilled water, pour it into a 1000 milliliter separatory funnel, and extract it with ethyl acetate. 850 ml of ethyl acetate was used for each extraction, shaken thoroughly, and allowed to stand for 6 hours to separate the layers. A total of 6 extractions were performed, and the ethyl acetate extracts were combined. An ethyl acetate phase and an aqu...

Embodiment 2

[0131] Based on the crystal structure of the main protease of SARS coronavirus, a method for rapidly obtaining the fine three-dimensional structure of the complex of Sichuan-Tibet saponin and SARS main protease from the candidate sample of the natural product mixture in Example 1. Including the following steps:

[0132] 1. Selection of target protein: SARS coronavirus main protease

[0133] In 2003, the SARS epidemic broke out on a large scale in the whole world, and the pathogen causing SARS was finally identified as an unknown coronavirus—SARS coronavirus (Drosten, C., Gunther, S., Preiser, W. et al. N Engl J Med. 2003, 348:1967-76). Further studies have found that the genome of SARS coronavirus encodes two large replicase polyproteins (replicasepolyproteins) ppla (486kDa) and pplab (790kDa), which are composed of 2 / 3 to 3 / 4 of the coronavirus encoded by the genome. These two proteins are hydrolyzed to produce many functional subunits of the viral replication complex. Du...

Embodiment 3

[0188] Preparation of ethyl acetate extraction samples of 12 kinds of medicinal materials, comfrey, isatis root, Cyperus cyperi, lychee core, yam, Digupi, Shiwei, Tianhuafen, Baibu, magnolia, lychee, and barracks Sample preparation for ethyl acetate extraction was essentially the same.

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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 tr...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G01N33/566G01N23/20G01N1/28
Inventor 饶子和娄智勇孙玉娜马明
Owner NANKAI UNIV
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