分子设计功能化氧化石墨烯“捕获”虎杖中白藜芦醇的新方法研究

项目名称： 分子设计功能化氧化石墨烯“捕获”虎杖中白藜芦醇的新方法研究

项目编号： No.81503366

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 医药、卫生

项目作者： 赵美莲

作者单位： 成都中医药大学

项目金额： 18万元

中文摘要： 白藜芦醇是一种非黄酮类多酚化合物，具有抗癌、抗氧化、抗血小板聚集、抗突变和预防老年痴呆等重要的生理活性，但其在植物体中相对含量较低,因而对其进行高效分离纯化意义重大。本项目拟通过第一性原理密度泛函理论方法结合适当级别的量子化学计算模拟，获得白藜芦醇、氧化石墨烯等有关气相分子的稳定构型的优化构型以及几何结构参数，探讨不同结构特征的氧化石墨烯与白藜芦醇之间的相互作用，设计对白藜芦醇吸附性能较强的氧化石墨烯结构，经适度氧化还原方法制备出与理论计算设计相似结构的材料并验证将其用于固相萃取剂对白藜芦醇的分离纯化效果。通过本项目的工作，从微观结构和电子特性上探明氧化石墨烯结构特征对其吸附白藜芦醇的影响关系，建立一种高效分离纯化白藜芦醇的新方法。项目对于中药有效成分高效分离纯化研究具有重要的理论和实践意义。

中文关键词： 白藜芦醇；氧化石墨烯；分离纯化；第一性原理；密度泛函理论

英文摘要： Resveratrol, a non-flavonoid polyphenol compound, which has important physiological activities such as anti-cancer, anti-oxidation, anti-platelet aggregation, anti-mutagenic and prevention of Alzheimer's, is low in the content in the plant, so it is significant to develop a new method to isolate and purify resveratrol efficiently..The project intends to get the stable structures and geometry parameters of resveratrol, graphene oxide (GO) and their complex in the gas phase by using first-principles density functional theory (DFT) combined with proper level of quantum chemistry methods. And then to explore the interactions between resveratrol and GO with different structural characteristics in order to design the structure of specific GO with best adsorption property. Next, we prepare to synthesize the specific GO based on the molecular modeling by appropriate redox method. Finally, we will use the specific GO as a solid-phase extraction agent to isolate and purify resveratrol and evaluate the effect. .The purpose of our work is to elucidate the effect of the structure of GO on the adsorption ability of resveratrol from microscopic structure and electronic properties, to establish a new method for efficient isolation and purification of resveratrol. The project will provide important theoretical and experimental support for the isolation and purification of the active ingredients of traditional Chinese medicine.

英文关键词： resveratrol;graphene oxide;isolation and purification;first-principles;density functional theory (DFT)