Molecular Simulation and in Vitro Experiment of the Antioxidant Activity of Dihydromyricetin

Using Sybylx1.3 software, through molecular simulation technology and in vitro antioxidant test, this study confirms the optimal structural model and structural stability of dihydromyricetin (DMY), reveals its mechanism in scavenging hydroxyl free radicals, verifies and compares antioxidant capacity of DMY extracted using different solvents. The experimental results show that: the force field to form the optimal structure model of DMY is MMFF94, and the method is Powell; compared to water environment conditions, the optimal DMY structure is relatively stable under vacuum and room temperature; when T=293.1K, the total energy stability value is 128Kcals/mol, when T=323.15K, the total energy stability value is about 133Kcals/mol, when T=3.15K, the value increases to about 143Kcals/mol. It can be seen that as the temperature rises, its stability decreases; in vacuum and water environment, the antioxidant mechanism of DMY is that the oxygen atom on the second ring of its molecule is easily bonded with hydroxyl radicals; in vitro experiments have confirmed that DMY extracted from all the five solvents of ethanol, water, methanol, ethyl acetate and petroleum ether exhibits antioxidant properties, and within a certain concentration range, its antioxidant activity displays certain concentration-dependence.