【作者】 姚建华； 黄迎； 徐雯丽； 胡静； 蒋舒仰； 李佳； 代光辉；

【Author】 YAO Jianhua;HUANG Ying;XU Wenli;HU Jing;JIANG Shuyang;LI Jia;DAI Guanghui;Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences;School of Agriculture and Biology, Shanghai Jiaotong University;

【机构】 中国科学院上海有机化学研究所； 上海交通大学农业与生物学院；

【摘要】 化学信息学是一门利用信息学方法和技术解决化学问题的学科,它涉及化学、数学、计算机和相关应用领域的交叉学科,可应用所有与化学相关的领域。它主要包含有三种方法:基于数据、基于逻辑和基于原理。植物生物源农药是指利用植物或其代谢产物针对农业有害生物进行杀灭或抑制的制剂。从本质上讲,是植物的成分化合物发挥了抑制或杀灭对农作物有害生物的作用。随着分析化学方法和技术的发展,发现和提取植物中的成分化合物的效率越来越高。化学信息学方法和技术可用于收集分析出的成分化合物信息,并预测它们的生物活性、毒性以及代谢物及其活性和毒性。根据预测结果,判断该植物成为生物源农药的可能性,并开展对应的生测评估。具体流程如图1所示。这将有效提高生物源农药发现的效率,为减少实验的盲目性提供相关依据。在此,我们将以核桃楸果和旱芹为例,介绍化学信息学方法和技术在植物生物源农药发现中的应用。更多还原

【Abstract】 Chemoinformatics,which can be used in chemical and allied industries in various other forms,is a subject which uses the informatics method and technology to solve complex problems in Chemistry.There are three methods in Chemoinformatics:Data-based,Logic-based and Principle-based.Biopesticides from plants are agents that kill or inhibit agricultural pests by using plants or their metabolites.Actually,components and compounds in plants play a role in inhibiting or killing harmful organisms to crops.With the development of analytical chemistry methods and technologies,the efficiency of discovering and extracting compounds from plants is becoming more and more efficient.Chemoinformatics methods and techniques can be employed to collect and analyze the information of components and compounds,and to predict their bioactivity,toxicity,and metabolites as well as their activity and toxicity.People can estimate the possibility of the plant becoming a biopesticide according to the prediction results,and decide the corresponding bioassay tests.The specific process is shown in Figure 1.This will improve the efficiency of biopesticides discovery effectively,and provide a technical support for reducing blindness of experiments.Herein,study of the two plants,fructus juglandis mandshuricae,Apium graveolens L.(Umbelliferae),in biopesticides will be presented in detailed.更多还原