[1]堵锡华,冯长君.雌二醇衍生物基于拓扑参数的QSAR研究[J].深圳大学学报理工版,2008,25(1):24-28.
 DU Xi-hua and FENG Chang-jun.QSAR studies of estradiol derivatives based on the topological parameter[J].Journal of Shenzhen University Science and Engineering,2008,25(1):24-28.
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雌二醇衍生物基于拓扑参数的QSAR研究()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第25卷
期数:
2008年1期
页码:
24-28
栏目:
化工与食品安全
出版日期:
2008-01-30

文章信息/Info

Title:
QSAR studies of estradiol derivatives based on the topological parameter
文章编号:
1000-2618(2008)01-0024-05
作者:
堵锡华1冯长君2
1)徐州工程学院化学化工学院,徐州 221006;
2)徐州师范大学化学化工学院,徐州 221116
Author(s):
DU Xi-hua1 and FENG Chang-jun2
1)School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221006,P.R.China
2)School of Chemistry & Chemistry Engineering,Xuzhou Normal University,Xuzhou 221116,P.R.China
关键词:
Kappa形状指数连接性指数雌二醇衍生物相对亲和力摩尔折射率
Keywords:
Kappa shape indexconnectivity indexestradiol derivativesrelative binding affinities(RBA)Mole refractive index
分类号:
R 587.1
文献标志码:
A
摘要:
为研究雌二醇衍生物药物的构效关系,应用半经验量子化学AM1法,得到26种雌二醇衍生物分子的优势构象,利用量子化学算法和分子图形学技术获得Kappa形状指数及连接性指数,并将这些参数与雌二醇衍生物的性质关联,得到与26种雌二醇衍生物摩尔折射率的二元回归方程,与22种雌二醇衍生物药物的相对亲和力的多元回归方程,两个方程的相关系数均大于0.97.结果表明,估算值与实验值一致.
Abstract:
For research the QSAR on drugs of estradiol derivatives, 26 estradiol derivatives were optimized by AM1.We calculated by the technique of molecule graphics and AM1.The Kappa shape index and connectivity index was obtained. The Mole refractive index (MR) for the 26 estradiol derivatives is correlated with this parameter.The Relative binding affinities(RBA) for the 22 estradiol derivatives are also correlated with this parameter.The multiple regression equations were proposed.Results show that all the correlation coefficients are larger than 0.97. The calculated MR and lg(RBA)of estradiol derivatives drugs are consistent with the experimental data.

参考文献/References:

[1]Tantishaiyakul V.预测苯甲胺溶解度的QSPR模型[J].药物与生物医学分析,2005,37:411-415(英文版).
[2]Yang Hongwei, Jiang Zhanpeng, Shi Shaoqi.脂肪族化合物的厌氧性生物降解能力及其定量结构降解相关性[J]. 全环境科学,2004,322:209-219(英文版).
[3]Afantitis A, Melagraki G, Makridima K,等.用神经网络法预测高分子材料玻璃化温度[J].分子结构学报(理论化学),2005,716:193-198(英文版).
[4]崔世海,刘树深,王晓栋,等.雌二醇衍生物的HQSAR研究[J].科学通报,2003,48(3):239-242.
[5]孙立力,周 原,吴世容,等.雌二醇衍生物的结构参数化表达及定量构效关系[J].化学通报,2005,68:w019.
[6]堵锡华,顾菊观.修正的拓扑指数及在色谱分析中的应用[J].分析化学,2005,33(4):553-556.
[7]堵锡华,顾菊观.环烷烃及烷烃的折光指数与结构的关系研究[J].化学物理学报,2005,18(2):211-217.
[8]堵锡华.预测硫醚Kováts保留指数的分子结构指数模型[J].深圳大学学报理工版,2005,22(1):70-75.
[9]胡黔楠,梁逸曾,王亚丽,等.直观队列命名法的基本原理及其在矩阵与拓扑指数计算中的应用[J]. 计算机与应用化学,2003,20(4):386-390.
[10]Gao H,Katzenellenbogen J A,Garg R,等.雌激素受体配位体的QSAR比较分析[J]. 化学评论,1999,99:723-744(英文版).

[1]Tantishaiyakul V. Prediction of the aqueous solubility of benzylamine salts using QSPR model[J]. Journal of Pharmaceutical and Biomedical Analysis,2005,37:411-415.
[2]Yang Hongwei, Jiang Zhanpeng, Shi Shaoqi. Anaerobic biodegradability of aliphatic compounds and their quantitative structure biodegradability relationship[J]. Science of the Total Environment,2004,322:209-219.
[3]Afantitis A, Melagraki G, Makridima K, et al. Prediction of high weight polymers glass transition temperature using RBF neural networks[J]. Journal of Molecular Structure: Theochem,2005,716:193-198.
[4]CUI Shi-hai,LIU Shu-shen,WANG Xiao-dong,et al. The HQSAR research on estradiol derivatives[J]. Chinese Science Bulletin,2003,48(3):239-242(in Chinese).
[5]SUN Li-li,ZHOU Yuan,WU Shi-rong,et al. Structural characterization and quantitative structure-activity relationship of estradiol derivatives[J].Chemistry,2005,68:w019(in Chinese).
[6]DU Xi-hua,GU Ju-guan. A modified topological index and its application in the chromatography[J].Chinese Journal of Analytical Chemistry,2005,33(4):553-556(in Chinese).
[7]DU Xi-hua,GU Ju-guan. Study on structure-refractive index relationship of cycloalkanes andalkanes[J]. Chinese Journal of Chemical Physics,2005,18(2):211-217(in Chinese).
[8]DU Xi-hua. Molecular structure index method for predicting Kováts retention index of sulfides[J].Journal of Shenzhen University Science and Engineering,2005,22(1):70-75(in Chinese).
[9]HU Qian-nan,LIANG Yi-zeng,WANG Ya-li,et al. The basic principles of heuristic queue notation and its applications in calculation of matrix and topological index for topological graphs[J]. Computers and Applied Chemistry,2003,20(4):386-390(in Chinese).
[10]Gao H,Katzenellenbogen J A,Garg R,et al. Comparative QSAR analysis of estrogen receptor ligands[J]. Chemical Reviews,1999,99:723-744.

相似文献/References:

[1]堵锡华,蔡可迎,秦正龙.链烷烃连接性指数与热力学性质关系[J].深圳大学学报理工版,2002,19(1):83.
 DU Xi-hua,CAI Ke-ying and QIN Zheng-long.Relationship between Connectivity Index and Thermodynamic Property of Alkane[J].Journal of Shenzhen University Science and Engineering,2002,19(1):83.

备注/Memo

备注/Memo:
收稿日期:2006-12-20;修回日期:2007-12-20
基金项目:江苏省“青蓝工程”科研基金资助项目(QL20072);徐州工程学院重点科研资助项目(XKY2007105)
作者简介:堵锡华(1963-),男(汉族),江苏省宜兴市人,徐州工程学院教授.E-mail:dxh@xzit.edu.cn
更新日期/Last Update: 2008-02-17