QUANTITATIVE RELATIONSHIP OF ELECTRONIC STRUCTURE AND INHIBITION ACTIVITY OF CURCUMIN ANALOGS ON ETHOXYRESORUFIN o-DEALKYLATION (EROD) REACTION

被引：0
|
作者：
Pranowo, Harno Dwi [1 ]
Tahir, Iqmal [1 ]
Widiatmoko, Ajidarma [1 ]
机构：
[1] Gadjah Mada Univ, Fac Math & Nat Sci, Austrian Indonesian Ctr Computat Chem, Sekip Utara 55281, Yogyakarta, Indonesia
来源：
INDONESIAN JOURNAL OF CHEMISTRY | 2007年 / 7卷 / 01期
关键词：
curcumin; QSAR; descriptor; atomic net charge; semiempirical methods;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Electronic structure and inhibition activity relationship study of curcumin analogs has been established for 29 curcumin analogs on Ethoxyresorufin O-Dealkylation (EROD) reaction using atomic net charge descriptor based on AM1 semiempirical calculations. The QSAR (Quantitative Structure and Activities Relationships) equation model was determined by statistical parameter from multiple regression analysis and leave-one-out cross validation method. The best QSAR equation was described: log1/IC50 = (36.726 +/- 9.028) + (92.368 +/- 27.591)qC(4) + (260.114 +/- 46.029)qC(7) +(45.406 +/- 9.994)qC(10) -(9.287 +/- 4.034)qC(16) -(8.344 +/- 3.685)qC(17) -(16.993 +/- 3.457)qC(18) -(237.490 +/- 46.644)qO(1) +(293.293 +/- 48.749)qO(2)
引用
收藏
页码：78 / 82
页数：5
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