Molecular Modelling Analyses of the Substituted 3′-Azido-2′,3′Dideoxythymidine

被引：5

作者：

Ai-Fifi, Zarrag ^{[1
]}

Eid, May ^{[2
]}

Saleh, Noha A. ^{[3
]}

Ibrahim, Medhat ^{[2
]}

机构：

[1] Jazan Univ, Dept Biol, Fac Sci, Jazan 2097, Saudi Arabia

[2] Natl Res Ctr, NRC, Dept Spect, Cairo 12311, Egypt

[3] Cairo Univ, Dept Biophys, Fac Sci, Giza 12613, Egypt

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2014年 / 11卷 / 02期

关键词：

3; '-Azido-2; Dideoxythymidine; (AZT); Vibrational Assignment; NCHAr Substitution; Thermodynamical Parameters; B3LYP/6-31G**; REVERSE-TRANSCRIPTASE; RESISTANCE; HIV-1; AZT;

D O I：

10.1166/jctn.2014.3369

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

NCHAr substituted 3'-azido-3'-deoxythymidine derivative has been theoretically investigated by performing the B3LYP/6-31G** to obtain vibrational spectra as well as some important physical parameters. As a result of substitution total dipole moment is increased from 0.78 to 9.42 Debye; energy band gap is decreased from 5.51 to 1.92 eV; the molecular dimension increased from 10.34 to 14.78 angstrom. This physical data plus calculated thermodynamical parameters reflect the stability of the substituted AZT.

引用

页码：409 / 412

页数：4

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