2017 Fiscal Year Annual Research Report

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

Research Project

Project/Area Number	17H06912
Research Institution	Kagawa University
Principal Investigator	Kong Lingbing 香川大学, 国際希少糖研究教育機構, 助教 (20798384)
Project Period (FY)	2017-08-25 – 2019-03-31
Keywords	computation / Wza / transporter / polysaccharide
Outline of Annual Research Achievements	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.
Research Progress Status	29年度が最終年度であるため、記入しない。
Strategy for Future Research Activity	29年度が最終年度であるため、記入しない。