Docking and molecular dynamics studies of the binding between Peloruside A and tubulin

摘要: The molecular docking, MD simulation and binding free energy calculation were performed to explore the probable modes between PLA tubulin. Through docking study, three possible sites for speculated as follows: taxane site, alternative site a new in α-tubulin. Then, 12.0 ns simulations show that these predicted by have been changed more or less, whereas offer reliable details. MM-PBSA free-energy calculations reasonably identify is most favorable of secondary one, which can be used explain some experimental facts. These studies theoretically resolve priority tubulin, thus help understanding action mechanism this kind inhibitor.