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