基于网站服务器构建亚硝胺类基因毒性化合物数据库  

Construction of A Nitrosamine Genotoxic Compounds Database Based on Web Server

作　　者：胡笑文 王艺璇 徐辉 袁松[1] 陈华[1] 张庆生[1] HU Xiao-wen;WANG Yi-xuan;XU Hui;YUAN Song;CHEN Hua;ZHANG Qing-sheng(National Institutes for Food and Drug Control,Beijing 102629,China;Jiangxi Data Exploring Technology Ltd,Jiangxi Nanchang 330000,China)

机构地区：[1]中国食品药品检定研究院,北京102629 [2]江西数拓科技有限公司,江西南昌330000

出　　处：《中国药物评价》2024年第3期251-256,共6页Chinese Journal of Drug Evaluation

基　　金：中国食品药品检定研究院关键技术研究基金(GJJS-2022-4-1)。

摘　　要：目的:旨在构建一个全面的亚硝胺类杂质信息库,以助力研究人员方便地获取该类杂质的基本信息、毒性预测数据以及高分辨质谱数据。方法:收集可能存在于药物中的亚硝胺类化合物,利用PubChem等数据库对化合物的基本信息进行补充与完善。采用Derek和Sarah软件对化合物的基因毒性进行预测评估。同时,基于QTOF采集化合物的高分辨质谱数据。在完成数据的收集与整理后,运用Java编程语言搭建网站服务器,遵循MTV模式开发数据分析平台,实现数据信息的互联网共享。结果:成功构建了用户友好的亚硝胺类化合物信息查询平台。该平台能够清晰展示化合物的基本信息、基因毒性评估结果以及在标准条件下的质谱数据,方便研究人员快速了解化合物相关属性,并为后续的实验和研究提供参考。结论:所构建的亚硝胺类化合物分析平台不仅丰富了药物安全领域的数据资源,而且通过提供标准的分析结果,为药物的安全性和风险控制工作提供了数据支撑。Objective:To create a comprehensive database for nitrosamine impurities,offering researchers easy access to fundamental information,toxicity predictions,and high-resolution mass spectrometry data pertaining to this class of impurities.Methods:Nitrosamine compounds potentially found in pharmaceuticals were gathered.Utilizing databases like PubChem,we enriched the basic information of these compounds.Derek and Sarah were then employed to predict genotoxicity,while QTOF was used to obtain high-resolution mass spectrometry data.A Java-based website server,following the MTV model,was established to create a data analysis platform,facilitating internet-based data sharing.Results:A user-friendly platform for nitrosamine compounds was successfully developed.This platform presents comprehensive information,genotoxicity predictions,and mass spectrometry data under standard conditions,enabling researchers to quickly grasp compound-related attributes and providing valuable references for subsequent experiments and studies.Conclusion:The established analytical platform for nitrosamine compounds not only enriches data resources in pharmaceutical safety but also offers data support for drug safety and risk control efforts by delivering standardized analysis results.

关 键 词：亚硝胺 基因毒性 遗传毒性 质谱 数据库 

分 类 号：R917[医药卫生—药物分析学]