Molecular dynamics simulation studies of transmembrane transport of chemical components in Chinese herbs and the function of platycodin D in a biological membrane

摘要: Abstract Objective To study the transmembrane transport of chemical components Chinese herbs and to explore function platycodin D (PD) on biomembranes. Methods Interaction between PD dipalmitoylphosphatidylcholine (DPPC) bilayer was reproduced by molecular dynamics simulation with Martini force field. A model validation methodological were first performed, based investigations for three herbal compounds distinct hydrophilic properties. Results increased mobility DPPC since its aglycone strongly interacted hydrophobic layer, which broke structure gate weakened ordered performance tails. Conclusion The field successfully applied interaction a biological membrane. By combining equilibrium morphology, distribution drugs inside outside biomembrane, sites bilayer, factors influencing elucidated in membrane reproduced.