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.
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[0028] Example 1:
[0029] Twenty-five anthocyanin compounds (Table 1) were selected as the research objects, and the ability of 25 substances to scavenge oxygen free radicals was determined. Oxygen Radical Absorption Capacity (ORAC) was used as the biological activity index; 18 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 structural diagrams of the 25 anthocyanin compounds were drawn; In the Powell method under the Tripos position, the charge type is Gasteiger-Hückel, and molecular optimization is performed to obtain the optimal conformation of each molecule; the compound with the highest activity in the training set is selected as the template molecule (compound 7 in Table 1), and benzene is selected as the template. The ring is a common skeleton, and the Align Database method is used for molecular superimposition; the CoMFA force field value, including the three-d...
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[0030] Example 2:
[0031]Twenty-five anthocyanin compounds were selected as the research objects (Table 1), the ability of 25 substances to scavenge oxygen free radicals was determined, and the Oxygen Radical Absorption Capacity (ORAC) was used as the biological activity index; Among the 25 compounds, 18 were randomly selected as the training set and 7 as the test set; the three-dimensional spatial structure of each compound was drawn under the SYBYL X-1.2 software; the Powell method under the Tripos position was used, and the charge type was Gasteiger-Hückel, Other parameters are the same as those in Example 1. Molecular optimization is performed to obtain the optimal conformation of each molecule; the obtained optimal conformation of the molecule is superimposed, and the compound with the highest activity is selected as the compound in the training set (compound 7 in Table 1). As the template molecule, the benzene ring is selected as the public skeleton, and the Align Datab...
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