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

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Abstract:

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 semi-empirical 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.

Keywords: 3′-AZIDO-3′-DEOXYTHYMIDINE (AZT); DENSITY FUNCTIONAL THEORY (DFT); QSAR; SEMI-EMPIRICAL AM1 METHOD

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2008.1122

Publication date: November 1, 2008

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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