Abstract: Molecular docking and molecular dynamics (MD) simulation were performed to study interaction between cocaine and its catalytic antibody 15A10. AutoDock3.0 program was used to perform the docking. The docked structure showed the existence of oxyanion hole. These are three hydrogen bonds between the carbonyl oxygen of cocaine benzoyl ester group and the oxyaion hole of 15A10. A MD simulation was carried out on the 15A10-cocaine complex by using the program NAMD2.5 with the amber force field. The MD simulation shows the stability of the complex. The MD-simulated structure revealed a very stable hydrogen bond between the carbonyl oxygen of cocaine benzoyl ester group and hydroxyl hydrogen atom of TyrH35. The results of our docking and MD simulation will be useful in future design of more potent anti-cocaine catalytic antibody.
收稿日期: 2005-02-25
引用本文:
熊英 刘哓雁 湛昌国. 可卡因与其降解抗体15A10的分子对接及分子动力学研究[J]. , 2005, 44(2): 0-0.
熊英 刘哓雁 湛昌国. Molecular docking and molecular dynamics simulation on cocaine binding with antibody 15A10. , 2005, 44(2): 0-0.