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Building method of anthocyanin antioxidant activity three-dimensional quantitative structure-activity relationship model

An antioxidant activity, three-dimensional quantitative technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problems of human injury, the limitation of synthetic antioxidants, and achieve the effect of good prediction and good prediction ability.

Inactive Publication Date: 2013-05-08
广州市威伦食品有限公司
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Synthetic antioxidants have strong antioxidant properties, but with the deepening of people's understanding and research, these substances can cause harm to the human body, which greatly restricts the addition of synthetic antioxidants in food, so exploring natural antioxidants has become a research trends

Method used

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  • Building method of anthocyanin antioxidant activity three-dimensional quantitative structure-activity relationship model
  • Building method of anthocyanin antioxidant activity three-dimensional quantitative structure-activity relationship model
  • Building method of anthocyanin antioxidant activity three-dimensional quantitative structure-activity relationship model

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Experimental program
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Embodiment 1

[0029] Select 25 kinds of anthocyanin compounds (Table 1) as the research objects, measure the ability of 25 kinds of substances to scavenge oxygen free radicals, and use Oxygen Radical Absorption Capacity (ORAC) as the biological activity index; after measuring the antioxidant activity 18 of the 25 compounds were randomly selected as the training set (Table 1), and 7 were used as the test set, and the 25 compounds were grouped; under the SYBYL X-1.2 software, the structure diagrams of the 25 anthocyanin compounds were drawn; The Powell method under the Tripos standpoint, the charge type is Gasteiger-Hückel, molecular optimization is carried out to obtain the optimal conformation of each molecule; the compound with the highest activity is selected as the template molecule (compound 7 in Table 1) in the training set compounds, and the benzene The ring is the public skeleton, and the Align Database method is used for molecular superposition; the CoMFA force field value is calcula...

Embodiment 2

[0031]Select 25 kinds of anthocyanin compounds as the research object (Table 1), measure the ability of 25 kinds of substances to scavenge oxygen free radicals, and use Oxygen Radical Absorption Capacity (ORAC) as the biological activity index; after measuring the antioxidant activity 18 of the 25 compounds were randomly selected as the training set and 7 as the test set; under the SYBYL X-1.2 software, the three-dimensional space structure of each compound was drawn; the Powell method under the Tripos standpoint was selected, and the charge type was Gasteiger-Hückel, The other parameters are the same as in Example 1, and the molecular optimization is carried out to obtain the optimal conformation of each molecule; the obtained molecular optimal conformation is superimposed, and the compound with the highest activity is selected from the training set compounds (compound 7 in Table 1) As a template molecule, benzene ring is selected as the public skeleton, and the Align Database...

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Abstract

The invention relates to a building method of an anthocyanin antioxidant activity three-dimensional quantitative structure-activity relationship model. An anthocyanin antioxidant with a known activity is taken as a study object, a technology of three-dimensional quantitative structure-activity relationship is used, an anthocyanin antioxidant three-dimensional quantitative structure-activity relationship model is built, an accurate structure-activity relationship model is built through a molecular force field method and a molecular similarity coefficient analytical method for analyzing technologies of molecular conformation optimization, parameter optimization and the like. The building method of the anthocyanin antioxidant activity three-dimensional quantitative structure-activity relationship model can quickly predict activity value of an unknown activity compound, and can reasonably interpret the relation between the size of the nthocyanin antioxidant activity and the structure characteristics of the nthocyanin antioxidant activity.

Description

technical field [0001] The present invention relates to a construction method and application of a three-dimensional quantitative structure-activity relationship model for antioxidant activity of anthocyanin, in particular to a method for constructing a three-dimensional quantitative structure-activity relationship for antioxidant activity by using known active anthocyanin substances as research objects, And use the constructed model to predict the activity of unknown compounds and rationally explain the structure-activity relationship. Background technique [0002] Free radicals are an intermediate product produced in the life activities of organisms. Under normal circumstances, the production and elimination of free radicals are in a dynamic balance. However, if there are too many free radicals in the body or they are not removed in time, the excessive free radicals will damage the body and cause normal cells and tissues in the human body to become damaged. Damage to the ...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 敬璞李平凡钱柄俊隋中泉赵淑娟
Owner 广州市威伦食品有限公司
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