College of Animal Science, Jilin University, Changchun, China.
College of Animal Science and Technology, Jilin Agricultural University, Changchun, China.
Chem Biol Drug Des. 2018 Aug;92(2):1458-1467. doi: 10.1111/cbdd.13311. Epub 2018 May 31.
The antibiotic resistance (ARE) subfamily of ABC (ATP-binding cassette) proteins confers resistance to a variety of clinically important ribosome-targeting antibiotics and plays an important role in infections caused by pathogenic bacteria. However, inhibitors of ARE proteins have rarely been reported. Here, OptrA, a new member of the ARE proteins, was used to study inhibitors of these types of proteins. We first confirmed that destroying the catalytic activity of OptrA could restore the sensitivity of host cells to antibiotics. Then, fragment-based screening, a drug screening method, was used to screen for inhibitors of OptrA. The competitive saturation transfer difference experiments, docking, and molecular dynamics were used to determine the binding sites and mode of interactions between OptrA and fragment screening hits. In this study, we first find a novel and specific inhibitor of OptrA (CP1), which suppressed the ATPase activity of OptrA in vitro by 30%. A hydrogen bond formed between the 8-position phenylcyclic cyano group in CP1 and the amino acid residue Lys-271 allows CP1 to form a stable complex with OptrA protein. These findings provide a theoretical basis for the further optimization of the inhibitor structure to obtain inhibitors with higher efficiencies.
抗生素耐药(ARE)ABC(ATP 结合盒)蛋白亚家族赋予了多种临床重要的核糖体靶向抗生素的耐药性,并在病原菌引起的感染中发挥着重要作用。然而,ARE 蛋白的抑制剂却很少有报道。在这里,我们使用一种新型的 ARE 蛋白 OptrA 来研究这类蛋白的抑制剂。我们首先证实,破坏 OptrA 的催化活性可以恢复宿主细胞对抗生素的敏感性。然后,我们采用基于片段的筛选(一种药物筛选方法)来筛选 OptrA 的抑制剂。通过竞争饱和转移差异实验、对接和分子动力学,我们确定了 OptrA 与片段筛选命中物之间的结合位点和相互作用模式。在这项研究中,我们首次发现了一种新型的、特异性的 OptrA 抑制剂(CP1),它可以使 OptrA 的 ATP 酶活性在体外降低 30%。CP1 中的 8-位苯基环氰基与氨基酸残基 Lys-271 形成氢键,使 CP1 与 OptrA 蛋白形成稳定的复合物。这些发现为进一步优化抑制剂结构以获得具有更高效率的抑制剂提供了理论依据。