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Method for designing medicine building block by referring to target compound via multi-dimensional matrix and application thereof

A target compound and multi-dimensional matrix technology, applied in the field of molecular design of drug framework compounds, can solve the problems of insufficient utilization, no consideration of comprehensive comparison and evaluation, single compound molecular design, etc., to improve pertinence and effectiveness, and improve design efficiency and benefit, the effect of reducing the number of compounds

Active Publication Date: 2012-09-12
北京安博睿达医药科技有限公司
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, these designs are all based on a single factor related to the biological activity of the drug, and rarely consider the correlation between factors, nor consider the relative quantitative comprehensive comparison and evaluation with other structures that affect the drug-like properties of the compound, and do not make full use of existing Some empirical data
Therefore, the molecular design of compounds in this collection tends to be single, which seriously affects the design efficiency of compound structures

Method used

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  • Method for designing medicine building block by referring to target compound via multi-dimensional matrix and application thereof
  • Method for designing medicine building block by referring to target compound via multi-dimensional matrix and application thereof
  • Method for designing medicine building block by referring to target compound via multi-dimensional matrix and application thereof

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0233]

[0234] As shown in the above structural formula, taking Enalapril---enalapril as the target compound or reference compound structure, the specific steps are as follows:

[0235] (1) According to the structure type of the basic compound, divide the structure into six regions: A, B, C, D, E, and F (here, according to the specific situation, it can be divided into more than 6 or less in 6 regions).

[0236] (2) Referring to the structural part that affects the biological activity / cellular activity of the molecular target of the target compound, use it as the core structure (Core Structure) region;

[0237] Since the A region has a decisive effect on the biological activity and selectivity (the information that affects the biological activity and selectivity of the compound can be determined by combining the protein target information and the structure development history of the drug compound for the treatment of the same disease), the A region is determined as the cor...

Embodiment 2

[0265]

[0266] As shown in the above structural formula, taking Abilift --- aripiprazole as the target compound or reference compound structure, the specific steps are as follows:

[0267] (1) Carry out structural partitioning according to the structure type of the basic compound, and divide the structure of aripiprazole into five regions A, B, C, D, and E (here, according to the specific situation, it can be divided into more than 5 or less than 5 regions). area).

[0268] (2) Referring to the structural part that affects the biological activity / cellular activity of the molecular target of the target compound, use it as the core structure (Core Structure) region;

[0269] Since the B region has a decisive role in the biological activity and selectivity (for defining the region that affects the biological activity and selectivity of the compound, it can combine protein target information and the development process of the drug compound structure for the treatment of the sa...

Embodiment 3

[0296] Example 3 The structure of the oxazolidinone antibiotic Linezoline compound is the target compound

[0297]

[0298] Oxazolidinone antibiotics such as Linezoline are effective against many more resistant Gram-positive bacteria, including vancomycin-resistant Enterococcus faecium, methicillin-resistant Staphylococcus aureus, and penicillin-resistant Streptococcus pneumoniae. It can inhibit the synthesis of bacterial protein in the early stage of mRNA transcription, and absorb quickly and completely after oral administration.

[0299] As shown in the above structural formula, taking the oxazolidinone antibiotic linezoline as the target compound or the reference compound structure, the specific steps are as follows:

[0300] (1) Carry out structural partitioning according to the structure type of the basic compound, and divide the Linezoline into four regions according to the basic structural unit structure, A, B, C, and D; (2) Refer to determine the molecular target ...

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Abstract

The invention relates to application of a multi-dimensional matrix in designing structure type of a medicine building block and a method for designing the structure type of the medicine building block. The mathematical matrix optimization theory is firstly utilized by the method to the fields of designing the structure type of the medicine building block and relevant molecules. Arrangements of the multi-dimensional matrixes are utilized for analyzing a core structure, variable factors and the variable quantity of the variable factors to generate the medicine building block with needed performances, and the multi-dimensional matrixes are creatively combined with empirical data to analyze, determine, design and optimize the structure. Relationship between the structure type of the medicine building block and the empirical data is researched comprehensively and systematically, pertinence, effectiveness, comprehensiveness, systematicness, reasonability and efficiency for the design of the structure type of the medicine building block are remarkably improved, needed intermediates or reagents for medicine synthesis are greatly enriched, research and development time of medicines is obviously shortened, and research and development cost of medicines is further reduced.

Description

technical field [0001] The invention belongs to the field of molecular design methods of drug framework compounds, and in particular relates to a method for molecular design of drug framework compounds by using a multidimensional matrix with reference to the structure of a target compound and its application. Background technique [0002] In the past 100 years, drug development has gone through the following stages: 1) target discovery; 2) target validation; 3) high throughput screening (High Throughput Screening); 4) Hit-to-Lead; 5) lead compounds; 6 ) clinical research, etc., among which, the target verification stage and drug molecule design are recognized as the bottleneck of drug development. [0003] At the end of last century and the beginning of this century, great strides have been made in genetic engineering and protein engineering. Among them, genetic engineering has discovered about 12,000-15,000 new target protein types, but the deviation between the expected e...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 闫京波张志强
Owner 北京安博睿达医药科技有限公司
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