虚拟筛选在化妆品功效原料发现中的应用进展  

Application progress of virtual screening for the discovery of cosmetic efficacy ingredients

作　　者：祝钧[1,2] 吉冲 邱静 何一凡[1,2] ZHU Jun;JI Chong;QIU Jing;HE Yifan(College of Chemistry and Materials Engineering,Beijing Technology and Business University,Beijing 100048;The Institute of Cosmetic Regulatory Science,Beijing Technology and Business University,Beijing 100048)

机构地区：[1]北京工商大学化学与材料工程学院,北京100048 [2]北京工商大学化妆品监管科学研究基地,北京100048

出　　处：《轻工学报》2023年第1期119-126,共8页Journal of Light Industry

基　　金：国家重点研发计划重点专项项目(2020YFF0426290);北京市高等学校教学名师支持项目(19000573005)

摘　　要：基于虚拟筛选在化妆品功效原料发现的应用前景,对虚拟筛选的主要方法进行阐述,概述近年来虚拟筛选的发展趋势及其在化妆品功效原料发现中的应用现状。指出:虚拟筛选包含基于配体的虚拟筛选和基于受体的虚拟筛选两种方法,将不同虚拟筛选方法结合使用的混合法虚拟筛选在生物活性物发现中的应用不断增多;虚拟筛选应用于美白、祛痘、抗衰老等化妆品功效原料发现中已初见成效,然而,虚拟筛选本身正处于不断发展和完善的阶段,且利用虚拟筛选发现的某些先导化合物存在经皮吸收率低、未考虑功效物的外用特性等问题。未来可将化妆品功效原料的皮肤渗透性、安全风险评估等纳入到虚拟筛选的原则中,合理选择虚拟筛选方法,以促进虚拟筛选在化妆品功效原料研发中的实际应用。Based on the application prospects of virtual screening for the discovery of cosmetic efficacy ingredients, the primary methods of virtual screening were reviewed, the development trends of virtual screening in recent years and its application cases in cosmetic efficacy ingredients were overviewed. It was concluded that virtual screening had ligand-based and receptor-based methods. The hybrid method combining diverse virtual screening was becoming increasingly used in bioactive compounds discovery, and it had achieved initial success in the functional ingredients, such as whitening, anti-acne, anti-aging, etc. However, virtual screening was still in the stage of continuous development and improvement, some lead compounds found by virtual screening had low transdermal absorption rate, and the external application characteristics of efficacy ingredients were not considered. In the future, the skin permeability and safety risk assessment of cosmetic efficacy ingredients should be incorporated into the principles of virtual screening, and the virtual screening methods should be selected reasonably, in order to promote the practical application of virtual screening in the development of cosmetics efficacy ingredients.

关 键 词：虚拟筛选 化妆品 功效原料 药效团 

分 类 号：TS974[轻工技术与工程] Q811.4[生物学—生物工程]