Glycans and GPUs: In silico exploration of lectin-carbohydrate interactions in bacterial infection

Bacteria adhere to human tissues before establishing an infection. One adhesion mechanism uses proteins called lectins, which adhere to carbohydrates on human cell surfaces. Blocking bacterial lectins has shown potential in clinical trials for prevention of infection, making lectin inhibitors a new class of anti-bacterial therapeutic. Further development of lectin inhibitors relies on atomic structural insights that can guide inhibitor design. Computational techniques offer a route to structural information alongside experimental laboratory studies. This project presents multiple computational methodologies developed to yield structural insight and identify lectin inhibitors, techniques that will be useful for the future development of anti-adhesive therapeutics.