对C60衍生物与幽门螺杆菌烯酰丙酮酸转移酶结合的结构洞察。
Structural insight into the binding of C60-derivatives with enoyl-pyruvate transferase from Helicobacter pylori.
作者信息
Teimouri Mohammad, Junaid Muhammad, Khan Abbas, Zhang Houjin
机构信息
Department of Biochemistry, Huazhong University of science and Technology, China.
Department of Bioinformatics and Biostatistics, Shanghai Jiao tong University, Shanghai, China.
出版信息
Bioinformation. 2017 Jun 30;13(6):185-191. doi: 10.6026/97320630013185. eCollection 2017.
Helicobacter pylori (H. pylori) is a human pathogen associated with acute gastritis and peptic ulcer. The MurA enzyme is an important drug target for the identification of ligands with improved efficacy and acceptable pharmaco-kinetic properties. We developed a homology model of H. Pylori MurA followed by refinement and molecular dynamics (MD) simulations. A total of 16 C60-derivatives were docked and its docking score were compared. Some of the known inhibitors were also similarly characterized and compared. Results show that five out of the sixteen C60-derivatives have good binding score. The MMPBSA analysis for the top five C60- derivatives shows good binding energy. This study reports the interaction patterns of selected C60 derivatives and MurA enzyme towards fullerene-based drug discovery.
幽门螺杆菌（H. pylori）是一种与急性胃炎和消化性溃疡相关的人类病原体。MurA酶是用于鉴定具有更高疗效和可接受药代动力学性质的配体的重要药物靶点。我们构建了幽门螺杆菌MurA的同源模型，随后进行了优化和分子动力学（MD）模拟。总共对接了16种C60衍生物，并比较了它们的对接分数。一些已知抑制剂也进行了类似的表征和比较。结果表明，16种C60衍生物中有5种具有良好的结合分数。对排名前五的C60衍生物进行的MMPBSA分析显示出良好的结合能。本研究报告了所选C60衍生物与MurA酶之间的相互作用模式，以用于基于富勒烯的药物发现。
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