植物挥发性有机物数据库的建立及应用

Development and application of database of plant volatile organic compounds

通过收集已有植物挥发性有机物信息,利用MDL ISIS Base化学信息管理系统,构建了植物挥发性有机物数据库;同时,运用Discovery Studio模拟结合板块,对数据库进行了虚拟筛选。该数据库包含2 410个挥发性有机物的分子式、结构式、分子质量、CAS号等基本参数;以斜纹夜蛾普通气味结合蛋白Ⅱ(SlitGOBPⅡ)为靶标,应用此数据库对其进行虚拟筛选并得到6个备选活性化合物,其中泼尼松(prednisone)和SlitGOBPⅡ能够结合成稳定的复合物。植物挥发性有机物数据库的构建,以及Discovery Studio的分子模拟对接技术的应用,可为今后新型农药的研制提供理论依据。

The study aimed to build the plant volatile organic compound database（PVOCD）,investigate the relationship between PVOCs and insect behavior and provide theoretic basis for the development of new pesticides.The PVOCD was constructed on the basis of MDL ISIS Base scientific information management system and its information was collected from papers published at home and abroad.A virtual screening was carried out on the PVOCD by Discovery Studio.The PVOCD contained 2 410 compounds,including molecular formula,structure,molecular weight,CAS registry number and so on.6 candidate compounds for general odorant binding protein Ⅱ of Spodoptera litura（SlitGOBPⅡ） were screened out from PVOCD by molecular docking,and prednisone was the best one binding with SlitGOBP II.The construction of PVOC and the application of molecular docking could provide theoretic basis for the development of new pesticide.