Investigation Of The Inclusions Of β-Cyclodextrin And Its Derivatives With Drugs By Molecular Dynamics Simulation

Molecular dynamics (MD) simulation solve Newton's equations of motion for a system of N interacting atoms. The trajectories of all the atoms in the system were gained in order to calculate the structure and properties of matter by the physical statistics.The paper mainly researched the complexes of four drugs including caffeine, diazepam, dehydrocholic acid, and prostaglandin E1 withβ-cyclodextrin (β-CD),6-O-maltosyl-β-cyclodextrin (GCD), 2-hydroxypropyl-β-cyclodextrin (HPCD) respectively in aqueous environment by molecular dynamics simulation.Molecular dynamics simulations over 20 ns with the GROMOSS 96 force field, coupled with complexes analyses of the trajectories by many softs, have been applied to twelve drug/CDs in order to investigate the interaction energy of complexes, RMSDs, conformations of compelexes, RDF, hydrogen bond and so on. Computational results reveal thatβ-cyclodextrin as drug carrier has limitations, for these four drugs, only for the small molecules like caffeine. Further maltose-β-cyclodextrins as drug carrier has proper selection of drugs, in our study, only diazepam and prostaglandin E1 were stable in the cavity of GCD. In comparison, hydroxypropyl-β-cyclodextrins can serve all of the four drugs as the drug carrier, interacting energy, stability and other datas reveal a very good effect on it.