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Construction method for food-borne polypeptide 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 problem of insufficient elucidation of the electron transfer mechanism of antioxidant reactions.

Active Publication Date: 2014-04-09
CHANGSHA UNIVERSITY OF SCIENCE AND TECHNOLOGY
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Problems solved by technology

[0004] At present, the quantitative structure-activity relationship of biologically active peptides is mostly based on the steric hindrance, electrostatic potential, hydrophobic interaction and other properties of peptide molecules to illustrate the correlation between structure and activity, but cannot fully elucidate the electronic properties of antioxidant reactions. transfer mechanism
Insufficient elucidation of antioxidant activity mechanism in prior art

Method used

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  • Construction method for food-borne polypeptide antioxidant activity three-dimensional quantitative structure-activity relationship model
  • Construction method for food-borne polypeptide antioxidant activity three-dimensional quantitative structure-activity relationship model
  • Construction method for food-borne polypeptide antioxidant activity three-dimensional quantitative structure-activity relationship model

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[0052] The present invention is described in detail through examples below, but the technical solution of the present invention is not limited to the following embodiments. The specific examples involved in the construction method of a three-dimensional quantitative structure-activity relationship model of food-derived polypeptide antioxidant activity in the present invention are as follows:

[0053] Select 9 kinds of food-derived peptides ( figure 1 ) as the research object, the ability of 9 kinds of food-derived polypeptides to scavenge oxygen free radicals was determined ( figure 2 ), with the half-inhibitory concentration IC 50 is the biological activity index; using the leave-one-out method, 8 of the 9 food-derived peptides whose antioxidant activity was measured were randomly selected as the training set, and 1 was used as the test set; Structural diagram of the derived peptide, using the molecular mechanics method MM + and the semi-empirical method AM 1 Carry out p...

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Abstract

The invention relates to a construction method and application for a food-borne polypeptide antioxidant activity three-dimensional quantitative structure-activity relationship model. The method comprises the steps of using a food-borne polypeptide with known activity as a research object, utilizing the three-dimensional quantitative structure-activity relationship technology for establishing the food-borne polypeptide antioxidant activity three-dimensional quantitative structure-activity relationship model, and adopting the MM+ method the semi-empirical quantum chemistry method AM1, the DFT method and other quantum chemistry technologies to obtain quantum chemistry parameters. According to the construction method, analysis and statistics are carried out on the food-borne polypeptide quantum chemistry parameters, the antioxidant activity sites of the food-borne polypeptide are determined, and quantitative structure-activity model is constructed by utilizing the bond length, charge distribution, frontier molecular orbit energy parameters of the activity sites and food-borne polypeptide antioxidant activity values. The constructed model can rapidly and accurately predict the activity value of the food-borne polypeptide with the unknown activity, and the relationship between the antioxidant activity and structural features can be reasonably explained; compared with a traditional high throughput screening technology, the screening efficiency is greatly improved, and the cost is reduced.

Description

technical field [0001] The invention relates to the research field of food-derived bioactive peptides, and more specifically relates to a method for constructing a three-dimensional quantitative structure-activity relationship model of antioxidant activity. Background technique [0002] With the rapid development of life science and basic medicine, free radicals are increasingly concerned by people. Under normal physiological conditions, the production and metabolism of free radicals play a positive role in cell proliferation, differentiation, immunity and development. When the body is pathological or stimulated by exogenous harmful compounds or poisons, free radicals will be produced in large quantities. If they are not cleared in time, they will cause lipid peroxidation in biofilms and destroy important structures and functions in the body such as proteins, nucleic acids and enzymes. Substances that lead to abnormal body functions or tissue lesions, and even death. [00...

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Application Information

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IPC IPC(8): G06F19/16
Inventor 许宙程云辉曾知音罗芳王璐卜汉萍唐季青吕飞
Owner CHANGSHA UNIVERSITY OF SCIENCE AND TECHNOLOGY
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