Dr Weijun Xu

Research Officer

Institute for Molecular Bioscience

Overview

Dr Weijun Xu is a computational chemist and biochemist. He completed Bachelor of Science (Hons in Biochemistry and Molecular Biology) from the University of Queensland. His research involved virtual screening against different proteases including SARS 3CLpro, viral serine proteases (West nile virus and Dengue NS2B-NS3 proteases), a human cysteine protease: caspase-1, and a human kinase BRAF(V600E) to discover non-peptidic organic compounds as putative inhibitors. He was a lecturer from the school of Chemical and Life Sciences in Singapore Polytechnic from 2006 to 2013.

Weijun Xu studied his Ph.D (Computational Chemistry) under the supervision of Professor David Fairlie in IMB. Weijun Xu published in multi-disciplinary journals incudling molecular modeling, medicinal chemistry, pharmacology, and immunology. His Ph.D research focuses on computer modeling of protein-ligand and protein-protein interactions on cell surfaces. These targets include GPCRs such as PAR2, C3aR, C5aR, and GLP1R. He also focused on a new immune cell named mucosal associated invariant T (MAIT) cell. The work targeting MAIT cell culminated in the first discovery of approved drugs and drug-like compounds can modulate MAIT cell functions.

Research Interests

  • Structure Based Drug Discovery and Development against GPCR and enzyme targets
    My primary interest is in computer aided drug discovery and development of chemical molecules against different GPCR and enzyme targets. I collaborate closely with medicinal chemists, biologists, and pharmacologists in the Fairlie group with an aim to develop effective drug leads for the treatment of different inflammatory diseases.
  • Chemical Biology of Mucosal Associated Invariant T (MAIT) Cell
    MAIT cells play an important role in host defence immune system. MAIT cells are activated by small heterocyclic molecules, ranging from vitamin B2 related bacterial metabolites to drug-like molecules. I am interested in applying computer modelling and structure based approach to discover novel chemical ligands that modulate MAIT cell function. In addition, I am also interested in studying the molecular dynamics along with MATI cell activation and inhibition.
  • Molecular Docking and Virtual Screening
    I am interested in molecular docking of chemical compounds, peptides, and proteins into their targets to understand the binding mechanisms between the binding partners. I am also interested in virtual screening of chemical libraries to identify new compounds that can modulate different drug targets.
  • GPCR Pharmacology, Biased Signalling and Allosterism
    I am interested in the complex world of GPCR pharmacology with a particular interest in studying GPCR biased signalling and allosterism with the use of operational model of agonism and allosterism to quantify ligand bias factor and allosteric co-operativity at GPCRs.
  • Molecular Dynamic Simulations
    I am interested in protein dynamics that govern molecular interactions between protein-ligand and protein-protein interactions. Molecular dynamic simulations are useful to biochemists who wish to gain further insight into uncovered key interactions that are not accessible from x-ray crystallography.
  • In Silico Modeling of Receptor-Ligand Interactions
    I am interested in constructing three-dimensional homology models of protein-ligand interactions and validation of the modelling via biochemical methodology such as receptor site directed mutagenesis.

Qualifications

  • Doctor of Philosophy, The University of Queensland

Publications

  • Nielsen, Daniel S., Shepherd, Nicholas E., Xu, Weijun, Lucke, Andrew J., Stoermer, Martin J. and Fairlie, David P. (2017) Orally absorbed cyclic peptides. Chemical Reviews, 117 12: 8094-8128. doi:10.1021/acs.chemrev.6b00838

  • Mak, Jeffrey Y. W., Xu, Weijun, Reid, Robert C., Corbett, Alexandra J., Meehan, Bronwyn S., Wang, Huimeng, Chen, Zhenjun, Rossjohn, Jamie, McCluskey, James, Liu, Ligong and Fairlie, David P. (2017) Stabilizing short-lived Schiff base derivatives of 5-aminouracils that activate mucosal-associated invariant T cells. Nature Communications, 8 . doi:10.1038/ncomms14599

  • Keller, Andrew N., Eckle, Sidonia B. G., Xu, Weijun, Liu, Ligong, Hughes, Victoria A., Mak, Jeffrey Y. W., Meehan, Bronwyn S., Pediongco, Troi, Birkinshaw, Richard W., Chen, Zhenjun, Wang, Huimeng, D'Souza, Criselle, Kjer-Nielsen, Lars, Gherardin, Nicholas A., Godfrey, Dale I., Kostenko, Lyudmila, Corbett, Alexandra J., Purcell, Anthony W., Fairlie, David P., McCluskey, James and Rossjohn, Jamie (2017) Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells. Nature Immunology, 18 4: 402-411. doi:10.1038/ni.3679

  • Xu, Weijun, Lim, Junxian, Goh, Chai-Yeen, Suen, Jacky Y., Jiang, Yuhong, Yau, Mei-Kwan, Wu, Kai-Chen, Liu, Ligong and Fairlie, David P. (2015) Repurposing Registered Drugs as Antagonists for Protease-Activated Receptor 2. Journal of Chemical Information and Modeling, 55 10: 2079-2084. doi:10.1021/acs.jcim.5b00500

View all Publications

Publications

Featured Publications

  • Nielsen, Daniel S., Shepherd, Nicholas E., Xu, Weijun, Lucke, Andrew J., Stoermer, Martin J. and Fairlie, David P. (2017) Orally absorbed cyclic peptides. Chemical Reviews, 117 12: 8094-8128. doi:10.1021/acs.chemrev.6b00838

  • Mak, Jeffrey Y. W., Xu, Weijun, Reid, Robert C., Corbett, Alexandra J., Meehan, Bronwyn S., Wang, Huimeng, Chen, Zhenjun, Rossjohn, Jamie, McCluskey, James, Liu, Ligong and Fairlie, David P. (2017) Stabilizing short-lived Schiff base derivatives of 5-aminouracils that activate mucosal-associated invariant T cells. Nature Communications, 8 . doi:10.1038/ncomms14599

  • Keller, Andrew N., Eckle, Sidonia B. G., Xu, Weijun, Liu, Ligong, Hughes, Victoria A., Mak, Jeffrey Y. W., Meehan, Bronwyn S., Pediongco, Troi, Birkinshaw, Richard W., Chen, Zhenjun, Wang, Huimeng, D'Souza, Criselle, Kjer-Nielsen, Lars, Gherardin, Nicholas A., Godfrey, Dale I., Kostenko, Lyudmila, Corbett, Alexandra J., Purcell, Anthony W., Fairlie, David P., McCluskey, James and Rossjohn, Jamie (2017) Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells. Nature Immunology, 18 4: 402-411. doi:10.1038/ni.3679

  • Xu, Weijun, Lim, Junxian, Goh, Chai-Yeen, Suen, Jacky Y., Jiang, Yuhong, Yau, Mei-Kwan, Wu, Kai-Chen, Liu, Ligong and Fairlie, David P. (2015) Repurposing Registered Drugs as Antagonists for Protease-Activated Receptor 2. Journal of Chemical Information and Modeling, 55 10: 2079-2084. doi:10.1021/acs.jcim.5b00500

Book Chapter

  • Mak, Jeffrey Y. W., Xu, Weijun and Fairlie, David P. (2017). Thiazoles in peptides and peptidomimetics. In William D. Lubell (Ed.), Peptidomimetics I (pp. 235-266) Cham, Switzerland: Springer. doi:10.1007/7081_2015_176

Journal Article

Conference Publication

  • Perry, Samuel R., Xu, Weijun, Wirija, Anna, Lim, Junxian, Yau, Mei-Kwan, Stoermer, Martin J., Lucke, Andrew J. and Fairlie, David P. (2015). Three Homology Models of PAR2 Derived from Different Templates: Application to Antagonist Discovery. In: 10th International Conference on Chemical Structures (ICCS)/10th German Conference on Chemoinformatics (GCC), Noordwijkerhout Netherlands, (1181-1191). Jun 01-05, 2014. doi:10.1021/acs.jcim.5b00087