For anti HIV activity, Stavudine (or D4T or Zerit) is an important nucleoside reverse transcriptase inhibitor (NRTI). Molecular geometry of this compound has been optimized by DFT B3LYP/6–31G (d,p) method using Gaussian 03 software package. In order to examine global reactivity descriptors of the drug molecule, Frontier orbital analysis has been carried out. Using molecular docking inhibition activity of the drug against HIV-1 reverse transcriptase (6AN2) has been investigated. Attempts have been made to elucidate the chemical and biological properties of the drug.

中文翻译：

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抗HIV药物Stavudine的电子结构和分子对接研究

对于抗HIV活性，司他夫定（或D4T或Zerit）是一种重要的核苷逆转录酶抑制剂（NRTI）。该化合物的分子几何结构已通过DFT B3LYP / 6–31G（d，p）方法使用高斯03软件包进行了优化。为了检查药物分子的整体反应性描述子，进行了前沿轨道分析。使用分子对接的抑制活性的药物对HIV-1逆转录酶（6AN2）的研究。已经尝试阐明药物的化学和生物学特性。