野黄芩苷的密度泛函理论研究

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。

Density functional theory investigation of scutellarin

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.