• Room 02.058 - Pharmacy & MCI Block 98 MBC Site

    United Kingdom

Accepting PhD Students

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Personal profile


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.  

Research Statement

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).    

One of our projects in GPCRs focuses on predictive modelling of allosteric sites (MIDAS). MIDAS is funded by the EU. 

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.


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. 

Fingerprint Dive into the research topics where Irina Tikhonova is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

G-Protein-Coupled Receptors Medicine & Life Sciences
Ligands Medicine & Life Sciences
Nonesterified Fatty Acids Chemical Compounds
Cholecystokinin B Receptor Medicine & Life Sciences
Binding Sites Chemical Compounds
Chemical activation Chemical Compounds
Molecular Dynamics Simulation Medicine & Life Sciences
N-Methyl-D-Aspartate Receptors Chemical Compounds

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Projects 2010 2019

Research Output 2000 2019

The complex structure of bile salt hydrolase from Lactobacillus salivarius reveals the structural basis of substrate specificity

Xu, F., Hu, X-J., Singh, W., Geng, W., Tikhonova, I. G. & Lin, J., 27 Aug 2019, In : Scientific Reports. 9, 11 p., 12438.

Research output: Contribution to journalArticle

Open Access
choloylglycine hydrolase
Substrate Specificity
Glycocholic Acid
Cholic Acid

Understanding peptide binding in Class A G protein-coupled receptors

Tikhonova, I. G., Gigoux, V. & Fourmy, D., 10 Jul 2019, In : Molecular Pharmacology. 96, 4, mol.119.115915.

Research output: Contribution to journalArticle

G-Protein-Coupled Receptors
Structure-Activity Relationship
Peptide Receptors
Physiological Phenomena

Assessing the state dependent effects of SR-5-6 on Kv7.4 channels expressed in HEK cells.

Rabab, K., Dudem, S., Martin, L., Tikhonova, I., Thornbury, K., Sergeant, G. & Hollywood, M., 01 Nov 2018, In : Irish journal of medical science. 187, Suppl 8, S281.

Research output: Contribution to journalMeeting abstract

1 Citation (Scopus)

Steered molecular dynamics simulations reveal critical residues for (un)binding of substrates, inhibitors and a product to the malarial M1 aminopeptidase

Moore, D. S., Brines, C., Jewhurst, H., Dalton, J. P. & Tikhonova, I. G., 31 Oct 2018, In : PLoS Computational Biology. 14, 10, e1006525.

Research output: Contribution to journalArticle

Open Access
CD13 Antigens
molecular dynamics
Plasmodium falciparum

A Novel Family Of Kunitz-type Inhibitors From Fasciola Hepatica-potent Inhibition Of Virulence-associated Cysteine Proteases

Smith, D., Tikhonova, I., Drysdale, O., Dvorak, J., Robinson, M., Cwiklinski, K. & Dalton, J., 01 Nov 2017, In : AMERICAN JOURNAL OF TROPICAL MEDICINE AND HYGIENE. 95, Supplement 2017, p. 568 1 p.

Research output: Contribution to journalMeeting abstract

Activities 2009 2018

Computer Simulations for Bridging Chemistry and Biology of Drug Targets

Irina Tikhonova (Invited speaker)
16 May 2018

Activity: Talk or presentation typesInvited talk

Jumana Kaloti

Irina Tikhonova (Host)
01 Jul 201801 Sep 2018

Activity: Hosting a visitor typesHosting of external, non-academic visitor

Modelling of FFA the receptors

Irina Tikhonova (Invited speaker)
23 Apr 2018

Activity: Talk or presentation typesInvited or keynote talk at national or international conference

University College London

Irina Tikhonova (Examiner)
24 Apr 2018

Activity: Examination typesPhD external examination

External PhD Examiner

Irina Tikhonova (Examiner)
29 Aug 2018

Activity: Examination typesPhD external examination