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.
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