松香基氮杂环抗病毒化合物的设计合成及构效关系研究

项目名称： 松香基氮杂环抗病毒化合物的设计合成及构效关系研究

项目编号： No.31500487

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 农业科学

项目作者： 沈明贵

作者单位： 中国林业科学研究院林产化学工业研究所

项目金额： 22万元

中文摘要： 天然产物具有来源丰富、活性多样、易降解、高效低毒等优点，天然产物改性化合物成为抗病毒化合物筛选的重要来源。本课题以天然产物松香及其衍生物为主要原料，首先在松香三环二萜骨架上引入醛基、氨基和羰基等活泼基团，然后进一步构建吡啶、嘧啶、四氢喹啉和吡咯等氮杂环结构，设计合成松香基氮杂环化合物，通过IR，NMR，MS等方法对化合物进行结构鉴定。考察松香基氮杂环化合物抗病毒活性，选用量子化学软件Gauss View，Gaussian 09，Ampac和Codessa软件建立松香基氮杂环分子对应于抗病毒活性的QSAR模型，揭示松香基氮杂环抗病毒化合物的构效关系。通过上述研究，为新型松香基抗病毒化合物的合成提供理论基础，为松香的高值化利用开辟新的途径。

中文关键词： 松香；氮杂环衍生物；抗病毒活性；构效关系

英文摘要： Natural products have the advantages of abundant, activity, easy degradation, high efficiency and low toxicity, so the modified compounds from natural products have become an important source in the screening of antiviral compounds. In this proposal, natural products rosin and its derivatives are chosen as the main raw materials, aldehyde, amino and carbonyl groups are modified to the tricyclohydrophenanthrene skeleton of rosin firstly. Then the N-heterocyclic structure such as pyridine, pyrimidine, tetrahydroquinoline and pyrrole are further constructed. IR, NMR and MS are used to identify the structures of the rosin-based N-heterocyclic compounds. Investigating the antiviral activity of the N-heterocyclic derivatives, with the calculation of quantum chemistry software such as Gauss View, Gaussian 09, Ampac and Codessa, the quantitative structure-activity relationships (QSAR) model between rosin-based N-heterocyclic compounds and the antiviral activity would be established. This QSAR model would reveal the structure-activity relationships of rosin-based N-heterocyclic compounds. On the basis of above research, related conclusions would provide a guidance for the further synthesis of rosin-based antiviral compounds and open a new way for the high value utilization of rosin.

英文关键词： Rosin;N-Heterocyclic derivatives;Anti-virus activity;Structure activity relationship