Our research is directed towards fundamental aspects of interactions of small-molecular ligands with proteins, using both experimental and computational techniques. The research is performed within pharmaceutical relevant projects to contribute to the discovery of new molecules against for example rheumatoid arthritis, malaria and dengue fever.

The association between molecules (ligands) and macromolecules plays a key role in biological processes. The research aims to understand how the geometry and energy of protein-ligand interactions influence the molecular recognition. The research combines computational chemistry with organic synthesis, kinetic and thermodynamic studies, structure determination and biological evaluation. The research in the group is focused on two proteins, class II major histocompati-bility complex (MHCII) and acetylcholinesterase (AChE). MHCII presents peptide antigens to T-cells in the immune system and AChE terminates synaptic transmission through hydrolysis of acetylcholine.
Specific research aims in the lab include:
- Exploration of the geometry and binding energy of non-covalent interactions in AChE-ligand complexes by organic synthesis, X-ray crystallography, kinetic and thermodynamic studies to gain knowledge of molecular recognition
- In depth computational studies of aromatic and weak hydrogen bond interactions in AChE-ligand complexes by molecular mechanics and quantum chemistry to develop methods by which we can quantify binding energy comp-onents and estimate free energy of binding
- Design and synthesise novel AChE ligands of medical interest by using the developed computational and experimental methods and the gained understanding of the system
- Investigation of how the geometry and motion of MHCII/glycopeptides/T-cell complexes influence the binding energy of the non-covalent interactions, to understand and predict experimentally determined biological responses
- Design and synthesise glycopeptides that bind stronger to the MHCII protein Aq and/or are proteolytically stable aimed to be used in vaccination studies in a mouse model for rheumatoid arthritis (RA)
- Exploration of the molecular recognition between glycopeptides and the human MHCII protein DR4 by computer-based design, organic synthesis, X-ray crystallography and biological evaluation with the long term goal of developing a vaccine against RA
Design and develop synthetic insecticides to prevent infectious diseases spread by mosquitos, focusing on dengue, yellow fever and malaria
Lab members
David Andersson, Staff scientist, david.andersson AT umu.se
Sofie Knutsson, Staff scientist, sofie.knutsson AT umu.se
Rashmi Kumari, Postdoc, rashmi.kumari AT umu.se
Andreu Vidal Albalat, Postdoc, andreu.vidal-albalat AT umu.se
Rajeshwari, PhD student, rajeshwari.rajeshwari AT umu.se
Norman Hoster, PhD student, norman.hoster AT umu.se
Former lab members
• Brijesh Kumar Mishra, currently Assistant Professor at International Institute of Information Technology, Bangalore, India
• Urszula Uciechowska, currently at the Medical University in Gdansk, Poland
• Ida Andersson, currently at University Hospital of Umeå, Sweden
• Anton Lindström, currently at University Hospital of Umeå, Sweden
• Lotta Berg, currently at Umeå Biotech Incubator, Umeå, Sweden
• Cecilia Lindgren, currently at Umeå University, Umeå, Sweden
• Cecilia Engdahl, currently at Umeå University, Umeå, Sweden
• Tomas Kindahl, currently at Cambrex, Karlskoga, Sweden
Contact information
Anna Linusson, Professor
Department of Chemistry
Umeå University
SE-901 87 Umeå, Sweden
anna.linusson AT umu.se
office phone: +46-90-786 68 90
