期刊论文

中文

化学工程师

1002-1124

2013

27

7

27-29

10.16247/j.cnki.23-1171/tq.2013.07.002

湖南省衡阳市科技局一般项E1（10C1023）资助

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采用密度泛函理论B3LYP方法在6-311+G(d,p)基组上对阿昔洛韦进行了理论计算,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分析探究.结果表明,阿昔洛韦能发挥较好的抗氧化作用,其中N(3)-H活性最强.阿昔洛韦在体内极性较大的环境下,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.

Theoretical calculation of acyclovir have been done by the density functional theory B3LYP method based on 6-311＋G （d,p） basis. We have analyzed its molecular structure, dipole moment, hydrophobic parameter, infrared spectroscopy, spin density distribution and frontier orbital structure.The results showed that aeyclovir could play an better antioxidation, N（3 ）-H has the highest activity. Acyelovir could play a good absorption effect in the body more polar environment, the results could provide theoretical guid...