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Virtual screening of selective inhibitors of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis

机译：从结核分枝杆菌中磷酸丁酰胺腺苷酸转移酶选择性抑制剂的虚拟筛选

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摘要

Bacterial phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis (PPAT Mt) is a convenient target protein for the directed search for selective inhibitors as potent antituberculosis drugs. Four compounds suitable for the detailed investigation of their interactions with PPAT Mt were found by virtual screening. The active-site region of the enzyme was chosen as the ligand-binding site. The positions of the ligands found by the docking were refined by molecular dynamics simulation. The nearest environment of the ligands, the positions of which in the active site of the enzyme were found in a computational experiment, was analyzed. The compounds under consideration were shown to directly interact with functionally important active-site amino-acid residues and block access of substrates to the active site. Therefore, these compounds can be used for the design of selective inhibitors of PPAT Mt as potent antituberculosis drugs.
机译：来自结核分枝杆菌（PPAT MT）的细菌磷酸氨基酰胺酰基转移酶是一种方便的靶蛋白，用于搜索选择性抑制剂作为有效的抗尿素药物。 通过虚拟筛选发现了一种适用于详细研究其与PPAT MT相互作用的四种化合物。 选择酶的活性位点作为配体结合位点。 通过分子动力学模拟改进了对接发现的配体的位置。 分析了配体的最近环境，在计算实验中发现了在酶的活性位点中的位置。 显示所考虑的化合物与功能重要的有效位氨基酸残基直接相互作用，并阻止基质的进入活性位点。 因此，这些化合物可用于设计PPAT mt的选择性抑制剂作为有效的抗尿剂药物。

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  • 来源
    《Crystallography reports》 |2017年第3期|共6页
  • 作者

    Podshivalov D. D.; Timofeev V. I.; Sidorov-Biryukov D. D.; Kuranova I. P.;

  • 作者单位

    Russian Acad Sci Shubnikov Inst Crystallog Fed Sci Res Ctr Crystallog &

    Photon Moscow 119333 Russia;

    Russian Acad Sci Shubnikov Inst Crystallog Fed Sci Res Ctr Crystallog &

    Photon Moscow 119333 Russia;

    Russian Acad Sci Shubnikov Inst Crystallog Fed Sci Res Ctr Crystallog &

    Photon Moscow 119333 Russia;

    Russian Acad Sci Shubnikov Inst Crystallog Fed Sci Res Ctr Crystallog &

    Photon Moscow 119333 Russia;

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  • 正文语种 eng
  • 中图分类 晶体学;
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