摘要
目的:采用定量构效关系(QSAR)方法和直接肽结合试验(DPRA)对对氨基酚的皮肤致敏性进行评价。方法:计算机模拟评价(in silico)采用DEREK软件,对化合物的皮肤致敏性进行预测;体外化学分析法(in chemico)采用DPRA试验,用高效液相色谱仪对对氨基酚的多肽消除率进行检测,对其皮肤致敏性进行分级。同时比较2种方法结果一致性。结果:QSAR预测EC3值为0.37%,对应的致敏性分级为强致敏物;DPRA试验的系统适应性符合要求,样品对半胱氨酸多肽的消除率分别为100%,对赖氨酸多肽的消除率分别为43.10%,计算得对氨基酚的多肽消除率为71.55%,对应的致敏性分级为强致敏物。结论:对氨基酚为强致敏性物质。
Objective:To evaluate the skin sensitizing potential of p-aminophenol by direct peptide reactivity assay(QSAR)and quantitative structure-activity relationship(DPRA)method. Methods:DEREK software was used as an in silico method to predict the skin sensitizing potential of the compound. DPRA was used as an in chemico method. The depletion rates of peptides after exposure to p-aminophenol were measured by high performance liquid chromatography(HPLC)to obtain the sensitization grades of the compound. Furthermore,the consistency of two method results was compared. Results:The predicted EC3 value of QSAR was 0.37%,which indicated p-aminophenol was a strong sensitizer. The depletion rate of cysteine and lysine peptides was 100% and43.10%,respectively. The calculated depletion rate of peptides after exposure to p-aminophenol were 71.55%,which indicated p-aminophenol was a strong sensitizer. Conclusion:p-Aminophenol is a strong sensitizer.
作者
耿雪
张雷
徐玉文
王小兵
祝清芬
GENG Xue;ZHANG Lei;XU Yu-wen;WANG Xiao-bing;ZHU Qing-fen(Shandong Institute for Food and Drug Control,Jinan 250101,China)
出处
《药物分析杂志》
CAS
CSCD
北大核心
2019年第8期1495-1500,共6页
Chinese Journal of Pharmaceutical Analysis
基金
2018年山东省食品药品监督管理局食品药品检测新技术项目(SDFDAFZLY201802)
国家自然科学基金青年科学基金项目(81700636)
山东省自然科学基金博士基金(ZR2017BH028)
