Journal article
Virtual Screening Against Carbohydrate-Binding Proteins: Evaluation and Application to Bacterial Burkholderia ambifaria Lectin
T Dingjan, É Gillon, A Imberty, S Pérez, A Titz, PA Ramsland, E Yuriev
Journal of Chemical Information and Modeling | AMER CHEMICAL SOC | Published : 2018
Abstract
Bacterial adhesion to human epithelia via lectins constitutes a therapeutic opportunity to prevent infection. Specifically, BambL (the lectin from Burkholderia ambifaria) is implicated in cystic fibrosis, where lectin-mediated bacterial adhesion to fucosylated lung epithelia is suspected to play an important role. We employed structure-based virtual screening to identify inhibitors of BambL-saccharide interaction with potential therapeutic value. To enable such discovery, a virtual screening protocol was iteratively developed via 194 retrospective screening protocols against 4 bacterial lectins (BambL, BC2L-A, FimH, and LecA) with known ligands. Specific attention was given to the rigorous e..
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Funding Acknowledgements
The authors acknowledge excellent technical assistance from Dirk Hauck (HIPS). T.D. acknowledges support received from the Monash University Postgraduate Publications Award. A.I. and S.P. acknowledge support from the French ANR through Glyco@Alps (ANR-15-IDEX-02) and Labex ARCANE (ANR-11-LABX-003). A.T. acknowledges funding from the Helmholtz Association of German Research Centers (Grant VH-NG-934) and the Deutsche Forschungsgemeinschaft (Grant Ti756/2-1). P.R. acknowledges an RMIT University Vice Chancellor's Senior Research Fellowship and the Victorian State Government Operational Infrastructure Support grant to the Burnet Institute.