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

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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.