Quantitative Structure-Activity Relationship and Density Functional Theory Studies on Some Derivatives of 3′-Azido-3′-Deoxythymidine

被引：3

作者：

Al-Masoudi, Najim A. ^{[2
]}

Essa, Ali H. ^{[1
]}

机构：

[1] Univ Basrah, Dept Chem, Coll Sci, Basrah 42010, Iraq

[2] Univ Konstanz, Fachbereich Chem, D-78457 Constance, Germany

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2008年 / 5卷 / 11期

关键词：

3'-Azido-3'-Deoxythymidine (AZT); Density Functional Theory (DFT); QSAR; Semi-Empirical AM1 Method;

D O I：

10.1166/jctn.2008.1122

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The QSAR and DFT properties of eleven derivatives of azidothymidine (AZT) substituted by thio and methyl groups at C-5' as well as AZT itself have been investigated theoretically by applying semiempirical molecular orbital theory and density functional theory (B3LYP/6-31G**). The substituents are: OH, H, SH, SCl, SF3, SCN, SOMe, SO2Me, SMe, SSMe, SCOMe, SEt, and SO2Et. The result indicates that the selected analogues possess the same electronic properties, and some show higher activity than AZT.

引用

页码：2216 / 2220

页数：5

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