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J4 ›› 2012, Vol. 47 ›› Issue (7): 20-25.

• 化学与环境 • 上一篇    下一篇

野黄芩苷的密度泛函理论研究

刘小宁,杨英杰,吕庆章*   

  1. 河南师范大学化学与环境科学学院, 河南 新乡 453007
  • 收稿日期:2012-03-30 出版日期:2012-07-20 发布日期:2012-09-01
  • 通讯作者: 吕庆章(1967- ),男,教授,博士,主要研究方向为理论计算化学. Email:lvqz@htu.cn
  • 作者简介:刘小宁(1985- ),女,硕士研究生,主要研究方向为量子化学. Email: 457028226@qq.com
  • 基金资助:

    国家自然科学基金资助项目(20673034);河南省杰出青年科学基金资助项目(0612002600)

Density functional theory investigation of scutellarin

LIU Xiao-ning, YANG Ying-jie, L Qing-zhang*   

  1. School of Chemical and Environmental Sciences, Henan Normal University, Xinxiang 453007, Henan, China
  • Received:2012-03-30 Online:2012-07-20 Published:2012-09-01

摘要:

 采用密度泛函理论B3LYP方法在6.311G(d)基组上对野黄芩苷进行了理论计算,对其分子构型、偶极矩、疏水参数、红外光谱、酚羟基解离焓、自旋密度分布和前线轨道结构进行详细分析。结果表明,野黄芩苷是通过酚羟基发挥抗氧化作用的,其中,A环C6位置酚羟基活性最强,B环C4’酚羟基活性次之,A环C5酚羟基活性最弱。野黄芩苷在体内极性较大的环境下,可以达到好的吸收效果,研究结果为更有效合理地利用野黄芩苷提供了理论指导。

关键词: 野黄芩苷; 密度泛函; 量化计算;抗氧化;自由基

Abstract:

Scutellarin had wide physiological activity. In this work, Scutellarin was calculated using the Density Functional Theory(DFT) B3LYP method with 6-311G(d) basis set. The molecular structure, dipole moment, hydrophobic parameter, infrared spectroscopy, phenolic hydroxyl bonds dissociation enthalpy, spin density distribution and the frontier orbitals were analyzed to explain its activity. The result showed that Scutellarin’s antioxidant effect was reflected on its phenolic htdroxyls. The C6 phenolic htdroxyl on the A ring has the highest active, C4’ on the B ring was second and C5 on the A ring was at last. Scutellarin may have good absorption effect in the polar environment. The result provides theoretical guidance for using Scutellarin effectively.

Key words:  scutellarin; DFT; quanum chemical calculation; antioxidant activity; free radical

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