欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
应用ABEEM／MM分子力场结合ABEEMσπ／GB／SA方法，分别研究了内酯和羧酸盐形式喜树碱以及不含内酯结构的S39625与Topl～DNA复合物相互作用的结合自由能．从计算得到的结合自由能以及相互作用的结构分析上来看，羧酸盐形式的喜树碱与Top1cc结合的更稳定，不含内酯结构的S39625也表现出和喜树碱相类似的结合Toplcc的能力．由此看来，内酯结构并非是喜树碱捕获DNA拓扑异构酶的必要条件，羧酸盐形式的喜树碱由于带一个负电荷而具有更强的结合能力．研究从分子水平上揭示了喜树碱的结构对抗癌活性的影响，将有助于设计和发展该类抗癌药物的合成．
英文摘要：
The binding free energies between CPT-based drugs, including the lactone form and the car- boxylate form as well as S39625, and Topl-DNA cleavage complex （Toplcc） were investigated by ABEEM/MM dynamic simulation combined with ABEEMσπ/GB/SA method. From the obtained binding free energies and the interaction networks, we found that CPT with the carboxylate form binds to Toplcc more strongly, and moreover,S39625 without the lactone form has a similar binding power to Toplcc as CPT. By this token, laetone form is not the necessary condition for the trapping of Toplcc. Comparing with the laetone form, CPT with carboxylate form holds stronger binding abili- ty for the presence of a negative charge. Our study reveals the structural impact of CPT on antieaneer activity, which would be useful in the design and development of novel CPT-based anticancer agents.
同期刊论文项目
同项目期刊论文
Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemic
Dynamic Changing Features of the Molecular Face for Interaction of a Rare Gas Atom with a hydrogen M
Theoretical Study of the Intramolecular Proton Transfer in the Tautomers of Cytosine Assisted by Wat
An approximate approach to calculate the potential acting on an electron in a molecule and construct
Investigation of the Distinction between van der Waals Interaction and Chemical Bonding Based on the
Polarizable force field for water-dimethyl sulfoxide systems: II properties of mixtures by molecular
期刊信息
位置：