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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。
The density functional theory B3LYP method was used to calculate the baicalin in the 6-311G (d) basis set. The molecular configuration, dipole moment, hydrophobic parameter, infrared spectrum, enthalpy of dissociation of phenolic hydroxyl group, spin Density distribution and frontier orbital structure for a detailed analysis. The results showed that Scutellaria baicalensis microphylla played an antioxidant role through the phenolic hydroxyl group. Among them, the phenolic hydroxyl group in the C6 ring of A ring was the strongest, followed by the C4 ’phenolic hydroxyl group in the B ring, followed by the C5 phenolic hydroxyl group of the A ring. Scutellaria baicalensis can achieve good absorption under the condition of high polarity in vivo, and the results provide theoretical guidance for the more effective and rational utilization of Scutellaria baicalensis.