Cancer Translational Science Laboratory
Research that spans the spectrum from gene expression analysis, glycan expression analysis to target discovery, rational lead profiling and tumour glycome construction for biomarker development.
Research includes the solution structure of simple and complex carbohydrates; the enzymatically catalysed reaction mechanisms that lead to the formation (glycotransferases) and the breakdown (glycosydases) of glycans.
Krishna K. Govender and Kevin J. Naidoo. Evaluating AM1/dCB1 for Chemical Glycobiology AM/MM Simulations. J. Chem. Theor. Comput. 2014, 10, 4708-4717
Venter, G.; Matthews, R. P.; Naidoo, K. J., Conformational flexibility of Sulfur Linked Saccharides a Possible Key to their Glycosidase Inhibitor Activity. Mol. Sim. 2008, 34, 391-402.
Barnett, C. B.; Wilkinson, K. A.; Naidoo, K. J., Pyranose Ring Transition State Is Derived from Cellobiohydrolase I Induced Conformational Stability and Glycosidic Bond Polarization. J. Am. Chem. Soc. 2010, 132, 12800-12803.
Feher, K.; Matthews, R. P.; Kover, K. E.; Naidoo, K. J.; Szilagyi, L., Conformational preferences in diglycosyl disulfides: NMR and molecular modeling studies. Carbohydr. Res. 2011, 346, 2612-21.
Next Generation Antimicrobials
Bacteria are developing resistance against β-lactam antibiotics by various genetic mechanisms of which plasmid acquiring is the most deadly. Amongst others bacteria acquire resistance by degradation or modification of the antibiotic before it reaches the target site, alteration of the antibiotic site and the prevention of access of the antibiotic to the target by forced efflux.
One of the most problematic bacteria known to roam the corridors and wards in hospitals is Staphylococcus aureus, a Gram positive bacterium. We conduct computational structural biology and reaction dynamics studies on S. Aureus to develop lead drugs that may be a new form of antibiotic.
Ian L. Rogers and Kevin J. Naidoo/ Profiling Transition-State Configurations on the Trypanosoma cruzi trans-Sialidase Free-Energy Reaction Surfaces. J. Phys Chem B. 2015. 119, 1192-1201.
Umraan Hendricks, Werner Crous and Kevin J. Naidoo. Computational Rationale for the Selective Inhibition of the Herpes Simplex Virus Type 1 Uracil-DNA Glycosylase Enzyme. J. of Chem Info & Modeling. 2014. 54,3362-3372
We use state-of-the-art computational and informatics methods to understanding the molecular level mechanisms important in human biology and disease as it affects cancer. We aim to classify cancer at the genetic and molecular (Glycan) level. Using our mechanistic understanding of glycosylation and glycolysis of tumours we design leads for molecular classes of Cancer. SCRU laboratories collaborate closely with medicinal laboratories as well as human biology laboratories to translate basic research findings into new clinical strategies for diagnosis and therapy.
Scientific Computing Research Unit
Room 6.37, 6th Level
PD Hahn Building, North Lane
University of Cape Town
Tel: 021 650 2568