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《Science in China(Series B,Chemistry)》 2002年05期
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Density function of 3'-azido-3'-deoxythymidine

侯新娟  黄明宝  颜达予  
【摘要】:正The internal rotation potential energy curve around the glycosidic bond in 3'-azido-3'-deoxythymidine (AZT) molecule, an HIV-1 reverse transcriptase inhibitor, is calculated by using density functional B3LYP method and a 3-21G basis set. For the stationary points along the internal rotation energy curve, the B3LYP/6-31G* full geometry optimization and frequency analysis calculations are performed. Along the curve there are two energy minima, one of which corresponds to a structure having a North conformation (P= 85.3°) and in the anti range (χ=-129.1°) and the +sc range (γ = 62.1°), which is consistent with the conformation of AZT in the AZT 5'-triphosphate bound to HIV RT.
【分类号】:O629

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