Computational chemistry, medicinal chemistry, biochemistry, chemical biology, molecular pharmacology, computational biology, molecular and structural biology, computer-aided drug design, chemoinformatics, bioinformatics, machine learning, and multiscale modelling.  

The main focus of our research efforts is to facilitate understanding biomolecule interactions and functions employing computational tools and, using the gained knowledge, to develop novel computer-aided drug design strategies. In collaboration with pharmacologists and medicinal chemists, we also immediately apply our computational protocols and predictions to identify functionally important residues in proteins and pharmacologically useful compounds. The current targets of our interests include the G protein-coupled receptors (GPCRs) with diabetes, inflammation, cancer, and infection applications (Dr. Bianca Plouffe, WWIEM; Prof Graeme Milligan, University of Glasgow; Dr Peter McCormick, Queen Mary University of London; Dr Ralf Jockers, University Paris Cite), parasite and bacterial enzymes (collaboration with Prof Gerd Wagner, Pharmacy; Prof. John Dalton, the National University of Ireland Galway; Dr Susan Joyce, University College Cork; Prof Jun Lin, University of Tennessee; Prof Martin Caffrey, Trinity College Dublin), human enzymes (Prof Lorraine Martin, Pharmacy) and ion channels (Prof Mark Hollywood, Dundalk Institute of Technology). 

The research projects are supported by BBSRC, EPSRC, US-Ireland R&D Partnership Programme, the Royal Society, Department for Employment and Learning, Wellcome Trust, and European Commission.  Two of our projects on GPCRs (MIDAS and CITI-GENS) are funded via the Marie Curie EU Programmes. 

PMY2106/2024: Medicinal Substances: Structure and Function

PMY2104: Pharmacological Basis of Therapeutics

PMY3082/3182: Drug Design and Applied Pharmaceutical Analysis

PMY4005: Research Project

- Module coordinator for PMY3082/PMY3182 

- Mentor for international academic staff, research fellows, and PhD students

- School ERASMUS co-ordinator

- Member of the High-Performance Computing Group, FMHLS

- Member of Kelvin 2 HPC Steering Group

- Member of EPSRC Funder Liaison Group

- Member of MHLS Faculty REC Panel (2019-2022)

- Member of the Computation and Simulation Network at Queen's (CoSiNe)

- Committee Member of Molecular Graphics and Modelling Society (MGMS)

- Member of HECBioSim Management Group (HECBioSim)

- Member of ERNEST Management Committee (ERNEST)

- Member of EPSRC College of Expert Peer Reviewers 

- Referee for Nature Chemistry, Nature Communications, Nature Chemical Biology, ACS Journal of Medicinal Chemistry, Journal of American Chemical Society, Chemical Reviews, Journal of Chemical Information and Modeling, Future Medicinal Chemistry, Organic Biomolecular Chemistry, Proteins: Structure, Function and Bioinformatics, Current Physical Chemistry, Journal of Pharmacy and Pharmacology, Journal of European Medicinal Chemistry and Journal of Pharmaceutical Sciences.

Citation indices: GoogleScholar  ResearchGate  Scopus

Irina Tikhonova pursued a Ph.D. in molecular modelling of the ionotropic glutamate receptors at the Moscow State University. In 2004, after her PhD, she became a postdoctoral fellow at the Institute of Molecular Medicine, Toulouse, where she studied ligand-protein interactions in the G protein coupled receptors (GPCRs), on the example of the cholecystokinin and gastrin receptors, using molecular docking and, tested her modeling hypotheses collaborating with experimental biologists. In 2005 she continued structure-function relationship investigations of GPCRs and conducted knowledge-based drug design of the free fatty acid receptor ligands, applying bio/chemoinformatics methods, virtual screening and molecular dynamics and, working in the multidisciplinary team that included pharmacologists, medicinal chemists and physicists at the National Institutes of Health near Washington DC. In 2009 she joined Queen's as a Lecturer in Molecular Modelling.