Calculation simulation method for screening cosmetic functional components

A technology of functional ingredients and simulation methods, applied in the field of cosmetics manufacturing, can solve problems such as miss, waste of time, manpower, material resources and resources, and affect the development of enterprises

Pending Publication Date: 2022-03-15
EAST CHINA UNIV OF SCI & TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0006] At this stage, the selection of functional raw materials in the field of cosmetics often relies on a large number of tedious manual experiments, which not only causes waste of time, manpower, material resources and resources, but also may miss many good opportunities, affecting the development of enterprises

Method used

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  • Calculation simulation method for screening cosmetic functional components
  • Calculation simulation method for screening cosmetic functional components
  • Calculation simulation method for screening cosmetic functional components

Examples

Experimental program
Comparison scheme
Effect test

Embodiment

[0047] Preliminary screening of ingredients with whitening efficacy by computational simulation.

[0048] Use Gromacs software (Gromacs is a commonly used software for performing molecular dynamics) to carry out molecular dynamics simulation, adopt GROMOS96 force field (GROMOS96 force field is a commonly used force field applicable to lipid membrane system), construct the ceramide containing, Stratum corneum stroma bilayer structure of long-chain fatty acids and cholesterol.

[0049] Azelaic Acid (C 9 h 16 o 4 ), arbutin (hydroquinone O-β-D-glucopyranoside, C 12 h 16 o 7 ), kojic acid (Kojic acid, C 6 h 6 o 4 ) are three functional molecules of cosmetics with whitening effect, and the GROMOS96 force field is used to construct their models, and these three functional molecules are put into the stratum corneum membrane.

[0050] Using v-rescale temperature control and Berendsen control pressure in the NPT ensemble (constant-temperature, constant-pressure ensemble), whic...

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Abstract

The invention discloses a computational simulation method for screening cosmetic functional components, and belongs to the field of cosmetic manufacturing. Comprising the steps of collecting cosmetic functional components needing to be screened and related information thereof according to efficacy requirements of to-be-developed cosmetics; on the molecular scale, a molecular force field model of the skin cuticle is established, and information such as the diffusion condition of each functional component in a cuticle matrix membrane, the influence on the cuticle and the membrane penetrating capacity of the cuticle is obtained through molecular dynamics simulation; on the mesoscale, establishing a continuous medium model of the stratum corneum, and calculating to obtain information such as the diffusion behavior of each cosmetic functional component penetrating through the stratum corneum and the distribution condition of each cosmetic functional component in the stratum corneum; and selecting required functional components based on information obtained by calculation simulation in combination with the actual demand of the to-be-developed product to complete screening of the functional components. The components are preliminarily screened by a computational simulation method, so that the cost and workload of screening and designing cosmetics can be greatly reduced. The method can be widely applied to the fields of research, development and manufacturing of cosmetics.

Description

technical field [0001] The invention belongs to the field of cosmetics manufacturing, and in particular relates to a method for screening functional ingredients of cosmetics. Background technique [0002] With the improvement of the national economic level, the awakening of consumers' self-awareness and the enhancement of consumption ability, people's demand for improving the quality of life is becoming stronger and stronger. Cosmetics have shown strong consumption resilience due to the characteristics of both practical needs and spiritual needs. The huge beauty consumer group in China has stimulated the continuous improvement of cosmetics consumption frequency and consumption level, which has strongly promoted the continuous growth of China's cosmetics industry in iterative updates. At the same time, consumers' demand for cosmetics has also advanced from basic cleaning, moisturizing and sun protection to personalized subdivided functions. Functional cosmetics have graduall...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16C20/30G06F30/23G06F30/25
CPCG16C10/00G16C20/30G06F30/23G06F30/25
Inventor 尚亚卓叶志晟练成程世强段奇刘洪来
Owner EAST CHINA UNIV OF SCI & TECH
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