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Molecular simulation of ursolic acid/â-cyclodextrin inclusion compound

Wei Zong, Zhiwen Huo, Guangyuan Zhao

To explore stable mechanism of ursolic acid/â-cyclodextrin inclusion compound under high pressure.Molecularmechanics (MM) andmolecular dynamics (MD) were used to analysis the conformation of ursolic acid and â - cyclodextrin inclusion under high pressure and normal pressure. Moreover, the molecular interaction between subject and object was calculated. Molecular simulation results confirm: the most stable conformation of inclusion complexes is hydroxyl end up and carboxyl end down which of ursolic acid. the formation of hydrogen bonds between the ursolic acid and â – cyclodextrin. In the water environment, the dynamic equilibriumof simulation systemis reached. Simulation systemin thewater environment, the total energy and the potential energywhich under 500Mpa pressure are smaller than normal pressure. The system density of 500Mpa pressure is bigger than others.These demonstrate that the pressure can make the system more stable and reduce its volume