计算机与应用化学
計算機與應用化學
계산궤여응용화학
COMPUTERS AND APPLIED CHEMISTRY
2013年
12期
1383-1388
,共6页
冯荣楷%孟丽荣%岳章琪%林思伶%王乾韬
馮榮楷%孟麗榮%嶽章琪%林思伶%王乾韜
풍영해%맹려영%악장기%림사령%왕건도
计算机辅助药物设计%分子对接%ADMET预测%痛风治疗
計算機輔助藥物設計%分子對接%ADMET預測%痛風治療
계산궤보조약물설계%분자대접%ADMET예측%통풍치료
computer-aided drug design%molecular docking%ADMET prediction%gout treatment
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。
利用計算機輔助藥物設計(CADD)技術去探討403箇黃嘌呤氧化酶抑製劑作為治療痛風藥物的潛在可能性。本研究運用Surflex-Dock、FAF-Drugs2、Toxtree的Benigni/Bossa rulebase和PharmMapper對COX-1和COX-2進行柔性分子對接、ADMET預測、緻癌性預測和潛在藥物靶標預測研究。結果顯示化閤物ChEMBL 170303和460160有最高的藥物潛在價值，可對其進行生物活體及臨床研究以瞭解其確切功效，從而髮掘能同時治療高尿痠血癥及炎癥的新型抑製劑。
이용계산궤보조약물설계(CADD)기술거탐토403개황표령양화매억제제작위치료통풍약물적잠재가능성。본연구운용Surflex-Dock、FAF-Drugs2、Toxtree적Benigni/Bossa rulebase화PharmMapper대COX-1화COX-2진행유성분자대접、ADMET예측、치암성예측화잠재약물파표예측연구。결과현시화합물ChEMBL 170303화460160유최고적약물잠재개치，가대기진행생물활체급림상연구이료해기학절공효，종이발굴능동시치료고뇨산혈증급염증적신형억제제。
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.
