摘要
选择B3LYP/6-311+G(d,p)方法对阿昔洛韦进行了量子化学计算,对其分子构型、偶极矩、疏水参数、红外光谱、自旋密度分布和前线轨道结构进行了详细探究。结果表明,阿昔洛韦能发挥较好的抗氧化作用,模拟计算获得N(3)-H的活性最强。它在体内极性较大的环境下能发挥很好的吸收效果,研究结果可为阿昔洛韦的药理活性提供理论指导。
Quantitative calculation of acyclovir has been done based on B3LYP /6-311＋G（d, p） method. Its molecular configuration, dipole moment, hydrophobic parameter, infrared spectroscopy, spin density distribution and frontier orbital structure have been studied. The results showed that acyclovir could show significant anti-oxidative effect; N（3）-H has the highest activity; acyclovir could play a good absorption effect in more polar environment. The results could provide theoretical guidance for the pharmacological activities of acyclovir.
出处
《闽西职业技术学院学报》
2013年第3期117-120,共4页
Journal of Minxi Vocational and Technical College
基金
湖南省衡阳市科技局一般项目(10C1001)资助
关键词
量化计算
阿昔洛韦
药理活性
密度泛函
自由基
quantitative calculation
acyclovir
pharmacological activities
density functional theory
free radical
