In-house drug discovery projects
These projects have evolved as a result of interactions with glycobiologists in academic groups, mainly at Sahlgren's academy, Göteborg University. We have been working on docking the Norovirus surface protein with natural carbohydrate ligands as a prelude to structure base design of adhesion inhibitors. In these projects we have been doing the modelling while our collaborators have done the wet lab tests. The long-term goal is to find a treatment for winter-vomiting disease.
Furthermore, we are currently supporting two industrial PhD projects; one to predict the 3D structure of surface saccharides (ref. 1—3) and another one concerning protein-ligand docking.
Publications:
[1] Nahmany, A.; Strino, F.; Rosen, J.; Kemp, G. J. L.; Nyholm, P.-G., The use of a genetic algorithm search for molecular mechanics(MM3)-based conformational analysis of oligosaccharides. Carbohydr Res 2005, 340, (5), 1059-64. Link »
[2] Strino, F.; Nahmany, A.; Rosen, J.; Kemp, G. J. L.; Sá-correia, I.; Nyholm, P.-G., Conformation of the exopolysaccharide of Burkholderia cepacia predicted with molecular mechanics (MM3) using genetic algorithm search. Carbohydr Res 2005, 340, (5), 1019-24. Link »
[3] Strino, F.; Lii, H.-J.; Gabius, H.-J.; Nyholm, P.-G., Conformational analysis of thioglycoside derivatives of histo-blood group ABH antigens using an ab initio-derived reparameterization of MM4. Implications for design of non-hydrolysable mimetics. J Aided Mol Des, 2009, in press Link »