Structural biological chemistry and structure-based drug design

Gaining knowledge about the 3D structure of protein targets to accelerate new drug discovery for the treatment of cancer and infectious diseases

Principal Investigator

Prof. Johan Wouters

UNamur, Department of chemistry, Unit of theoretical and structural physico-chemistry (UCPTS), Laboratory of structural biological chemistry (CBS) 

Member of the Namur Medicine & Drug Innovation Center (NAMEDIC)

Research portal UNamur  |  ORCID  |  ResearchGate  |  LinkedIn

Expertise and research interests

Prof. Johan Wouters is leading a research group focusing on structural biological chemistry. His lab develops research projects falling within the field of medicinal chemistry and is an active member of the Namur Medicine & Drug Innovation Center (NAMEDIC). The research activities rely on a strong expertise in X-ray crystallography. Crystallography is a major tool for structure-based drug design, as it allows knowledge of the 3D structure of protein targets. In this context, researchers of the lab produce, purify, characterize and crystallize enzymes of pharmaceutical interest. Furthermore, X-ray crystallography is also used to determine the structure of small molecules with therapeutic potential. Researchers are focused on the preparation and physicochemical characterization of pharmaceutical cocrystals. The main research areas are cancer and infectious diseases.

Group members

Scientific collaborator: Dr. Laurence Leherte

PhD students: Laurie Bodart, Marie Haufroid, Kalina Mambourg, Manon Mirgaux, Elise Pierson and Mégane Van Gysel

Research projects

  • SOON Preparation and physico-chemical characterization of (ionic) cocrystals of aryl hydantoins based on hydrogen, halogen, and chalcogen bonds. Under co-supervision by Prof. Johan Wouters, UNamur (promoter) and Prof. Tom Leyssens, UCLouvain (co-promoter)
  • ONGOING Cancer immunotherapy and dual IDO/TDO inhibitors: design, synthesis, physico-chemical and biological characterizations. Ongoing PhD thesis by Manon Mirgaux. Under the supervision of Prof. Johan Wouters, UNamur, NARILIS.
  • ONGOING Design of original compounds for targeting neurodegenerescence in collaboration with a pharmaceutical company. Ongoing PhD thesis by Kalina Mambourg. Joint PhD programme at UNamur (Prof. Johan Wouters) and Abaxys Therapeutics.
  • ONGOING Structural study of the regulatory ACT domains of M.tuberculosis and B.melitensis phosphoserinephosphatases towards the design of selective inhibitors. Ongoing PhD thesis by Elise Pierson. Under the supervision of Prof. Johan Wouters, UNamur, NARILIS.
  • ONGOING Structural study of Lactate Dehydrogenase, a target for the design of new anticancer agents. Ongoing PhD theses by Mégane Van Gysel. Under the supervision of Prof. Johan Wouters, UNamur, NARILIS.
  • ONGOING Structural and inhibition study of SerB2 (Mycobacterium tuberculosis phosphoserine phosphatase). Ongoing PhD thesis by Marie Haufroid. Under the supervision of Prof. Johan Wouters, UNamur, NARILIS.


Selected publications

Bodart L, Prinzo M, Derlet A, Tumanov N, Wouters J. Taking advantage of solvate formation to modulate drug–drug ratio in clofaziminium diclofenac salts. CrystEngComm. 2021. 23(1), pp. 185-201.

Mirgaux M, Leherte L, Wouters J. Influence of the presence of the heme cofactor on the JK-loop structure in indoleamine 2,3-dioxygenase 1. Acta Crystallogr D Struct Biol. 2020 Dec 1;76(Pt 12):1211-1221.

Mambourg K, Bodart L, Tumanov N, Lanners S, Wouters J. Synthesis, crystal structure and conformational analysis of an unexpected [1,5]dithiocine product of aminopyridine and thiovanillin. Acta Crystallogr C Struct Chem. 2020 Mar 1;76(Pt3):205-211.

Pierson E, Haufroid M, Gosain TP, Chopra P, Singh R, Wouters J. Identification and Repurposing of Trisubstituted Harmine Derivatives as Novel Inhibitors of Mycobacterium tuberculosis Phosphoserine Phosphatase. Molecules. 2020 Jan 19;25(2):415.

Haufroid M, Mirgaux M, Leherte L, Wouters J. Crystal structures and snapshots along the reaction pathway of human phosphoserine phosphatase. Acta Crystallogr D Struct Biol. 2019 Jun 1;75(Pt 6):592-604.

Marx S, Bodart L, Tumanov N, Wouters J. Design and Synthesis of a New Soluble Natural β-Carboline Derivative for Preclinical Study by Intravenous Injection. Int J Mol Sci. 2019 Mar 25;20(6).

Rondelet G, Dal Maso T, Willems L, Wouters J. Structural basis for recognition of histone H3K36me3 nucleosome by human de novo DNA methyltransferases 3A and 3B. J Struct Biol. 2016 Jun;194(3):357-67.