物理化学学报2011，Vol.27Issue(8)：1831-1838,8.
咪唑甘油磷酸酯脱水酶与含氮杂环磷酸酯类抑制剂作用方式的分子模拟
Molecular Simulation of the Interaction between Imidazole Glycerol Phosphate Dehydrase and Nitrogen-Containing Heterocyclic Phosphate Inhibitors
摘要
Abstract
A series of nitrogen-containing heterocyclic compounds as imidazole glycerol phosphate dehydrase (IGPD) inhibitors were successfully screened based on IGPD substrates; however, the mechanism is not clear. In this study, the B3LYP density functional theory method with the 6-31G** basis set as implemented in the Gaussian 03 program was selected to optimize the nitrogen-containing heterocyclic phosphates. These complex structures were constructed using molecular docking and optimization. The mode of interaction was discussed with regards to their electronic structures (frontier orbital energies and composition, the atomic charges, the natural bond orbital, etc.) and complex spatial structures (recognition functional domains of the inhibitor of IGPD, intermolecular hydrogen bonding, van der Waals interactions, etc.). The charge distribution of the nitrogen-containing heterocycle, the phosphate ion charge distribution, and the frontier orbital LUMO energy levels of the inhibitor were determined to be intrinsic factors that affect inhibitor activity. The conclusion of our study will provide valuable information for the screening and optimization of new herbicides targeted at IGPD.关键词
咪唑甘油磷酸酯脱水酶/抑制剂/分子对接/力学优化/密度泛函理论/前线轨道Key words
Imidazole glycerol phosphate dehydratase/ Inhibitor/ Molecular docking/ Mechanical optimization/ Density functional theory/ Frontier orbital分类
化学化工引用本文复制引用
申涛,杜凤沛,刘婷,姚广伟,吴峥,方萌萌,徐筱杰,路慧哲..咪唑甘油磷酸酯脱水酶与含氮杂环磷酸酯类抑制剂作用方式的分子模拟[J].物理化学学报,2011,27(8):1831-1838,8.基金项目
国家自然科学基金(20972184)和中央高校基本科研业务费专项资金(2009JS38,2011JS036)资助项目 （20972184）
