Molecular dynamics simulation of interaction mode between tanshinone IIA and cholesteryl ester transfer protein / 中草药

ABSTRACT

Objective: To investigate the interaction between tanshinone IIA (TS IIA) and cholesteryl ester transfer protein (CETP), and to explore the ways of impact on CETP. Methods: The various structures of TS IIA and CETP were built based on the crystal structure and then performed molecular dynamics (MD). The simulation software is Gromacs 4.0 with force field of Gromos 96 53a6. The temperature is 300 K and the simulation time is 20 ns. All trajectories were recorded to analyze the changes of overall shape and local structures of CETP, and the interaction energy between TS IIA and CETP. Results: When the phosphatidyl choline zones of CETP were full, the structure was rigid. When only the cavity was loaded, CETP was easy to change. The out area of two side, phosphatidyl choline area and cavity change greatly corresponded to the frame changes of CETP. Stronger interaction between TS IIA and CETP occured in the two phosphatidyl choline area and the left side of cavity. Conclusion: CETP is a carrier protein with easily changed structure which changes according to the differences in the number and structures of loading ligands. TS IIA might affect the morphology of the CETP and then inhibit its transportation ability under the help of phosphatidyl choline or cholesterol ester.