Computational chemistry, medicinal chemistry, biochemistry, chemical biology, molecular pharmacology, computational biology, molecular and structural biology, computer-aided drug design, chemoinformatics, bioinformatics and multiscale modelling of biomaterials.
The main focus of our research efforts is to facilitate understanding biomolecule interactions and function 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 parasite enzymes (collaboration with Prof. John Dalton, School of Biological Sciences), human enzymes (Prof. Chris Scott, Dr. Lorraine Martin, Pharmacy), antiangiogenic proteins (collaboration with Prof. Tracy Robson, RCSI) and the G protein-coupled receptors (GPCRs) with diabetes, cancer and infection application (national and international mutidisciplinary collaborations).
Recently, we have started to work on multiscale modelling of biomaterials for drug delivery applications. Here we are particular interested in molecular simulations of hydrogels to improve drug delivery via microneedles. This work involves close collaboration with Prof. Ryan Donnelly, School of Pharmacy.
PMY2002: Medicinal Substances: Structure and Function
PMY2104: Pharmacological Basis of Therapeutics
PMY3082: Drug Design and Applied Pharmaceutical Analysis
BBC3034: Biomolecular Structure
PMY4005: Research Project
PMY1014: Introduction to Communicational Skills
- Module coordinator for PMY3082
- Module coordinator for PMY3182
- Module coordinator for PMY2002
- Module coordinator for PMY2023
- Mentor for international academic staff, research fellows and PhD students
- Member of the High Performance Computing Group, FMHLS
- ERASMUS co-ordinator
- Member of the Computation and Simulation Network at Queen's (CoSiNe)
- Committee Member of Molecular Graphics and Modelling Society (MGMS)
- Member of EPSRC College of Expert Peer Reviewers
- Referee for 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.
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.
Willingness to take PhD students
Open to PhD applications in the field of multiscale modelling of biomolecular systems (peptides, proteins, allosteric drugs and membrane), pharmaceutical materials (hydrogels and polymers), nanostructures to improve therapeutic targeting and diagnostic applications.
Steered molecular dynamics simulations reveal critical residues for (un)binding of substrates, inhibitors and a product to the malarial M1 aminopeptidase
Research output: Contribution to journal › Article
Research output: Contribution to journal › Article
A Novel Family Of Kunitz-type Inhibitors From Fasciola Hepatica-potent Inhibition Of Virulence-associated Cysteine Proteases
Research output: Contribution to journal › Meeting abstract
Additional searchable ISSN (Electronic): 1083-351X
American Society for Biochemistry and Molecular Biology Inc.
Scopus rating (2018): SJR 2.403 SNIP 1.064
American Chemical Society
Scopus rating (2018): SJR 2.287 SNIP 1.676
Additional searchable ISSN (Electronic): 1464-3391
Scopus rating (2018): SJR 0.747 SNIP 0.877
ISSNs: 0026-895X, 0031-7012
American Society for Pharmacology and Experimental Therapeutics
Scopus rating (2018): SJR 0.437 SNIP 0.557
Maik Nauka-Interperiodica Publishing
Scopus rating (2018): SJR 0.278 SNIP 0.402
Activity: Examination types › PhD external examination
Activity: Hosting a visitor types › Hosting of external, non-academic visitor
Activity: Talk or presentation types › Invited talk
NEXT (Nano Extreme Measurements Theory)-Senior Fellowship from the French National Research Council, Université Paul Sabatier, Toulouse, France
Prize: Fellowship awarded competitively
Contribution to conference papers, events and activities