计算机与应用化学
計算機與應用化學
계산궤여응용화학
COMPUTERS AND APPLIED CHEMISTRY
2009年
7期
931-934
,共4页
赵蔡斌%葛红光%孙妩娟%郭小华%靳玲侠%赵桂莲
趙蔡斌%葛紅光%孫嫵娟%郭小華%靳玲俠%趙桂蓮
조채빈%갈홍광%손무연%곽소화%근령협%조계련
3-取代-4-氧-3H-咪唑并[5,1-d][1,2,3,5]四嗪-8-羧酸衍生物%抗肿瘤活性%构效关系
3-取代-4-氧-3H-咪唑併[5,1-d][1,2,3,5]四嗪-8-羧痠衍生物%抗腫瘤活性%構效關繫
3-취대-4-양-3H-미서병[5,1-d][1,2,3,5]사진-8-최산연생물%항종류활성%구효관계
3-substitutied-4-oxo-3 H-imidazo-[5,1-d][1,2,3,5] tetrazine-8-carbexylic acid and its derivatives,antitumor activities,QSAR
目的:研究3-取代4-氧-3H-咪唑并[5,1-d][1,2,3,5]四嗪-8-羧酸衍生物分子结构与抗肿瘤活性的关系.方法:采用量子化学和分子力学方法计算分子结构参数,利用Cram-Schmidt正交化法筛选参数,利用偏最小二乘法建立QsAR模型.结果:建立合理的3-取代-4.氧-3H-咪唑并[5,1-d][1,2,3,5]四嗪-8-羧酸衍生物抗肿瘤活性模型.结论:3-取代-4-氧-3H-咪唑并[5,1-d][1,2,3,5]四嗪-8-羧酸衍生物抗肿瘤活性与分子油水分配系数LogP和8位取代基R1上的非氢原子净电荷Q1相关,研究结果可为同类抗肿瘤药物的分子设计提供参考.
目的:研究3-取代4-氧-3H-咪唑併[5,1-d][1,2,3,5]四嗪-8-羧痠衍生物分子結構與抗腫瘤活性的關繫.方法:採用量子化學和分子力學方法計算分子結構參數,利用Cram-Schmidt正交化法篩選參數,利用偏最小二乘法建立QsAR模型.結果:建立閤理的3-取代-4.氧-3H-咪唑併[5,1-d][1,2,3,5]四嗪-8-羧痠衍生物抗腫瘤活性模型.結論:3-取代-4-氧-3H-咪唑併[5,1-d][1,2,3,5]四嗪-8-羧痠衍生物抗腫瘤活性與分子油水分配繫數LogP和8位取代基R1上的非氫原子淨電荷Q1相關,研究結果可為同類抗腫瘤藥物的分子設計提供參攷.
목적:연구3-취대4-양-3H-미서병[5,1-d][1,2,3,5]사진-8-최산연생물분자결구여항종류활성적관계.방법:채용양자화학화분자역학방법계산분자결구삼수,이용Cram-Schmidt정교화법사선삼수,이용편최소이승법건립QsAR모형.결과:건립합리적3-취대-4.양-3H-미서병[5,1-d][1,2,3,5]사진-8-최산연생물항종류활성모형.결론:3-취대-4-양-3H-미서병[5,1-d][1,2,3,5]사진-8-최산연생물항종류활성여분자유수분배계수LogP화8위취대기R1상적비경원자정전하Q1상관,연구결과가위동류항종류약물적분자설계제공삼고.
Aim:to study the relationship between molecular indexes and anticancer activities of 3-substitutied-4-oxo-3H-imidazo-[5,1-d] [1,2,3,5] tetrazine-8-carboxylic acid and its derivatives. Method: the molecular indexes were calculated by quantum chemistry and molecular mechanics methods, which were selected on the Gram-Schmidt orthogonalization method. In addition, the QSAR model was established by PLS. Result:the QSAR model was set up successfully. Conclusion:the anticancer activities are relative to the LgP and the net charge Q1 of the substituent R1. The result may offer some references for the molecular design of the congener drugs.