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茶酚-氧位-甲基转移(COMT)酶抑制剂在治疗帕金森病中起到重要作用.通过对现有COMT酶抑制剂托卡朋和恩托卡朋结构与活性关系分析,推断含有儿茶酚结构的香豆素类化合物可能具有潜在的COMT酶抑制活性,因此设计合成了一类新型的6,7-二氧代-4-芳胺香豆素,通过理论计算,研究了此类化合物对COMT酶抑制活性.结果表明,设计的10种6,7-二氧代-4-芳胺香豆素与COMT酶的对接效果均较好,其中具有甲氧基乙基保护的儿茶酚结构化合物6,7-二[2-(甲氧基)乙氧]-4-(苯胺)香豆素(6b4)和6,7-二[2-(甲氧基)乙氧]-4-[(3-乙炔基)苯胺]香豆素(6b5)与COMT酶的对接效果尤为显著.
The activity of COMT inhibitor COMT plays an important role in the treatment of Parkinson’s disease.Through the analysis of the relationship between structure and activity of the existing COMT enzyme inhibitors Tuoka Peng and Entocampus, A kind of novel 6,7-dioxo-4-arylamine coumarin has been designed and synthesized by the coumarins with the structure of catechol, which may have potential COMT enzyme inhibitory activity. Based on theoretical calculations, The results showed that the docking effect of 10 6,7-dioxo-4-arylamine coumarin and COMT enzyme was good, among them, the catechin with methoxyethyl protection Phenolic Structural Compounds 6,7-Bis [2- (methyloxy) ethoxy] -4- (anilino) coumarin (6b4) and 6,7- bis [2- (methyloxy) ethoxy] -4 - [(3-ethynyl) aniline] coumarin (6b5) and COMT enzyme docking effect is particularly significant.