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

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.