Computer-aided development of stronger channel blockers against polysaccharide transporter Wza

通过分子对接、量子力学/分子力学计算和分子动力学结合单分子实验获得的数据，已经广泛地阐明了现有抑制剂与蛋白质WzaK 30的结合位点。在此基础上，设计、合成并测试了下一代WzaK 30抑制剂。这些化合物中的一些显示出对蛋白质的改进的结合亲和力。初步的计算研究揭示了这些新分子与蛋白质的新结合模式。目前正在进行计算、单分子生物物理学、微生物学等方面的进一步分析。我希望新的粘合剂不仅能为抗菌研究带来新的可能性，还能为单分子传感带来新的可能性。

The binding sites of existing inhibitors to protein WzaK30 have been extensively elucidated by using molecular docking, quantum mechanics/molecular mechanics calculations and molecular dynamics in combination with data obtained from single-molecule experiments. On the basis of the results, next-generation of WzaK30 inhibitors have been designed, synthesised and tested. Some of these compounds showed improved binding affinities to the protein. Preliminary computational studies revealed a new binding mode of these new molecules to the protein. Further analysis in computation, single-molecule biophysics, microbiology, etc. are currently ongoing. I expect that the new binders would bring new possibilities in not only antibacterial research but also single-molecule sensing.