计算机模拟在中药汤剂掩味研究中的应用  

Application of Computer Simulation in the Taste-masking of Traditional ChineseMedicine Decoction

作　　者：李晨旭 姚静[2,3,4,5] 张璞 戴幸星 侯富国[1] 施钧瀚 桂新景[2,3,4] 张璐 刘瑞新 李学林[2,3,4,5] LI Chenxu;YAO Jing;ZHANG Pu;DAI Xingxing;HOU Fuguo;SHI Junhan;GUI Xinjing;ZHANG Lu;LIU Ruixin;LI Xuelin(School of Pharmacy,Henan University of Chinese Medicine,Zhengzhou 450046,China;Department of Pharmacy,the First Affiliated Hospital of Henan University of Chinese Medicine,Zhengzhou 450000,China;Co-construction Collaborative Innovation Center for Chinese Medicine Prevention and Treatment of Respiratory Diseases by Henan&Education Ministry,Henan University of Chinese Medicine,Zhengzhou 450046,China;Henan Province Engineering Research Center for Clinical Application,Evaluation and Transformation of Traditional Chinese Medicine,Zhengzhou 450000,China;Henan Key Laboratory for Clinical Pharmacy of Traditional Chinese Medicine,Zhengzhou 450000,China;College of Traditional Chinese Medicine,Beijing University of Chinese Medicine,Beijing 100105,China)

机构地区：[1]河南中医药大学药学院,郑州450046 [2]河南中医药大学第一附属医院药学部,郑州450000 [3]河南中医药大学呼吸疾病中医药防治省部共建协同创新中心,郑州450046 [4]河南省中药临床应用、评价与转化工程研究中心,郑州450000 [5]河南省中药临床药学中医药重点实验室,郑州450000 [6]北京中医药大学中药学院,北京100105

出　　处：《医药导报》2024年第7期1107-1111,共5页Herald of Medicine

基　　金：国家自然科学基金资助项目(81774452,81001646);河南省中医药拔尖人才培养项目资助(2019ZYBJ07);国家重点研发计划中医药现代化重点专项(2017YFC1703400);河南省高层次人才特殊支持“中原千人计划”-“中原青年拔尖人才”项目(ZYQR201912158);河南省卫生健康中青年学科带头人专项(HNSWJW-2020014);国家中医药管理局2022年青年岐黄学者培养项目(国中医药人教函〔2022〕256号)。

摘　　要：目前中药汤剂掩味研究多集中于通过口尝或智能感官设备进行宏观研究,难以阐释其微观内在机制。计算机模拟(CS)可从介观或微观视角描述物质作用机制,在材料科学等领域已被广泛应用。汤剂是由多种类型的苦味或非苦味小分子组成的复杂体系,直接应用CS虽难度较大,但在当前汤剂掩味技术的基础上,仍可利用CS对掩味机制进行深入研究。该文介绍汤剂掩味概况和CS技术,借鉴CS在其他领域的应用,从苦味分子与掩味剂分子、苦味分子与苦味受体、掩味剂分子与苦味受体、苦味分子/掩味剂复合物与苦味受体等两元、三元甚至多元体系的相互作用角度入手,对CS在中药汤剂呈苦机制及掩味机制研究领域具有的优势和未来应用的方向进行探讨,可为探索中药汤剂掩味新方法提供思路,丰富中药掩味研究。The research on taste masking of traditional Chinese decoction is mostly focused on the use of taste or intelligent sensory equipment in macroscopic view,which makes it difficult to explain its internal mechanism microscopically.Computer simulation(CS)can describe the mechanism of material action from a microscopic or mesoscopic perspective and has been widely used in materials science and other fields.The decoction is a complex system composed of various types of bitter or non-bitter small molecules.Although it is difficult to apply CS directly,CS can still be used to study the taste masking mechanism based on the current decoction taste masking technology.In this paper,the general situation of taste masking of decoction and CS technology is briefly introduced.Based on the application of CS in other fields,the advantages and future application directions of CS in the research field of bitter mechanism and taste masking mechanism of traditional Chinese medicine decoction are discussed from the perspective of the interaction between the bitter molecule and taste masking molecule,bitter molecule,and bitter receptor,taste masking molecule and bitter receptor,bitter molecule/taste-masking compound and bitter receptor.It provides ideas for exploring new methods of taste masking of traditional Chinese medicine decoction and enriches the research of taste masking of traditional Chinese medicine.

关 键 词：中药汤剂 计算机模拟 掩味机制 微观 

分 类 号：R286[医药卫生—中药学] R95[医药卫生—中医学]