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Several substituted 3'-azido-3'-deoxythymidine derivatives have been theoretically investigated by performing the BLYP to obtain approximate minimum energy structures, as well as the DZVP basis set. A quantitative structure–activity relationship (QSAR) of the same series, in regard to their anti HIV, has been studied. The substituents investigated are X= N3, H, Cl, F, CH3, OCH3, COCH3 and COOH as well as the linearity groups such as -NO, -N=CHAr, and CN. The vibrational spectrum was calculated beyond the harmonic approximation. The correlation analysis of νOH values failed to correlate with substituent Hammett's σ parameter. The electrondonating groups at C-3’ of the thymidine derivatives are more suitable than N3 group and would increase the electron density on the C5’-OH group.

Theoretical investigation of 3'-substituted-2'-3'-dideoxythymidines related to AZT. SAR, infrared and substituent electronic effect studies