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

Abstract

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