Novel selective inhibitors of hydroxyxanthone derivatives for human cyclooxygenase-2
Novel selective inhibitors of hydroxyxanthone derivatives for human cyclooxygenase-2作者机构：DepartmentofBiologicalScienceandTechnologyChinaMedicalUniversityTaichungTaiwanChina
出 版 物：《Acta Pharmacologica Sinica》 (中国药理学报(英文版))
年 卷 期：2007年第28卷第12期
页 面：2027-2032页
核心收录：
学科分类：1007[医学-药学(可授医学、理学学位)] 1006[医学-中西医结合] 100706[医学-药理学] 1002[医学-临床医学] 100602[医学-中西医结合临床] 10[医学]
基 金：This project was supported by grants from the National Science Council of China(NSC 94-2213-E-039-002) China Medical University(CMU95-033,CMU95-156,and CMU95-239)
主 题：cyclooxygenase non-steroidal anti-inflammatory drugs xanthone molecular simulation interaction energy inhibitors
摘 要：Aim:To screen the selective inhibitors for human cyclooxygenase-2 ((h)COX-2)utilizing molecular ***:Eight xanthone derivatives,compoundsA-H,were employed by the structure-based research *** NS-398 were selected as the control compounds for COX-1 and COX-2,*** docking results were scored and the interaction energies of thecomplexes were calculated by CHARMm ***:NS-398 could notdock into the active site of ***,resveratrol,the specific selectivecompound for COX-1,gained lower interaction energy while docked in *** lower interaction energies were investigated,while compound B and F weredocked into the catalytic sites of COX-1 and COX-2,*** A,1,3,6,7-tetrahydroxyxanthone,revealed high inhibitory potency to both COX-1and ***:The conformations of the docking would influence thevalues of interaction *** hydrogen bond could also increase the stabi-lity of the whole complex,which might suggest that compound B had a suitableconformation in the tunnel-like active site of *** F,a potent agentfor COX-2,revealed a strong hydrogen bond with Ser516 in human COX-2 to forma stable complex.
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