黄嘌呤氧化酶抑制剂对环氧合酶的分子对接及药物特性研究  

In silico drug properties prediction and molecular docking studies of Xanthine oxidase inhibitors in cyclooxygenase

作　　者：冯荣楷 孟丽荣[1] 岳章琪 林思伶 王乾韬 

机构地区：[1]澳门理工学院高等卫生学校,中国澳门特别行政区999078, [2]BioMaps Institute, Rutgers University, USA

出　　处：《计算机与应用化学》2013年第12期1383-1388,共6页Computers and Applied Chemistry

基　　金：澳门理工学院科研项目(RP/ESS-04/2011);澳门科学技术发展基金资助项目(004/2010/A)

摘　　要：利用计算机辅助药物设计(CADD)技术去探讨403个黄嘌呤氧化酶抑制剂作为治疗痛风药物的潜在可能性。本研究运用Surflex-Dock、FAF-Drugs2、Toxtree的Benigni/Bossa rulebase和PharmMapper对COX-1和COX-2进行柔性分子对接、ADMET预测、致癌性预测和潜在药物靶标预测研究。结果显示化合物ChEMBL 170303和460160有最高的药物潜在价值,可对其进行生物活体及临床研究以了解其确切功效,从而发掘能同时治疗高尿酸血症及炎症的新型抑制剂。Computer-aided drug design （CADD） technologies were employed to explore the drug properties of 403 xanthine oxidase inhibitors using in the treatment of gout. Surflex-Dock, FAF-Drugs2, Benigni / Bossa rulebase of Toxtree and PharmMapper were used to perform flexible docking in COX-1 and COX-2, ADMET prediction, carcinogenicity prediction and potential drug target prediction. This study reported the compound ChEMBL 170303 and 460160 have the highest potential for further in vitro and in vivo studies, which may lead to the discovery of new inhibitors using in both inflammation and hyperuricemia treatment.

关 键 词：计算机辅助药物设计 分子对接 ADMET预测 痛风治疗 

分 类 号：R914.2[医药卫生—药物化学]