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Construction method of three-dimensional quantitative structure-activity relationship model for antioxidant activity of anthocyanins

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: 2016-06-01
广州市威伦食品有限公司
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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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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  • Construction method of three-dimensional quantitative structure-activity relationship model for antioxidant activity of anthocyanins
  • Construction method of three-dimensional quantitative structure-activity relationship model for antioxidant activity of anthocyanins
  • Construction method of three-dimensional quantitative structure-activity relationship model for antioxidant activity of anthocyanins

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Experimental program
Comparison scheme
Effect test

Embodiment 1

[0029] 25 kinds of anthocyanin compounds (Table 1) were selected as the research objects, and the ability of 25 kinds of substances to scavenge oxygen free radicals was measured. Oxygen Radical Absorption Capacity (ORAC) was used as the biological activity index; 25 kinds of antioxidant activities were measured 18 compounds were randomly selected as the training set (Table 1), 7 were used as the test set, and 25 compounds were grouped; under the SYBYLX-1.2 software, the structure diagram of the 25 anthocyanin compounds was drawn; Powell method, the charge type is Gasteiger-Hückel, molecular optimization is performed to obtain the optimal conformation of each molecule; the most active compound is selected as the template molecule from the training set compounds (compound 7 in Table 1), and the benzene ring is selected as the public skeleton ,Use AlignDatabase method for molecular superposition; calculate CoMFA force field value, including three-dimensional field effect and electr...

Embodiment 2

[0031] 25 kinds of anthocyanin compounds were selected as the research objects (Table 1), and the ability of 25 kinds of substances to scavenge oxygen free radicals was measured. Oxygen Radical Absorption Capacity (ORAC) was used as the biological activity index; 25 kinds of antioxidant activity were measured 18 kinds of compounds were randomly selected as training set and 7 kinds as test set; under SYBYLX-1.2 software, the three-dimensional structure of each compound was drawn; Powell method under Tripos position was selected, charge type was Gasteiger-Hückel, other parameters were the same as implementation Example 1. Perform molecular optimization to obtain the optimal conformation of each molecule; superimpose the obtained optimal conformations of the molecules, and select the most active compound (compound 7 in Table 1) as the template molecule from the training set compounds. The benzene ring is selected as the public skeleton, and the AlignDatabase method is used for mole...

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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 method for constructing a three-dimensional quantitative structure-activity relationship model of antioxidant activity of anthocyanins and its application, in particular to a method for constructing a three-dimensional quantitative structure-activity relationship of antioxidant activity by using anthocyanins with known activities as the research object. 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 body’s production and elimination of free radicals are in a dynamic balance, but if the body produces too much free radicals or is not cleared in time, too much free radicals will have a destructive effect on the body, resulting in normal human cells and tissues. The damage caused by many dise...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F19/00
Inventor 敬璞李平凡钱炳俊隋中泉赵淑娟
Owner 广州市威伦食品有限公司
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