A) New bioactive molecules using Structure- and Ligand-based drug design approaches:
For this purpose, a combination of experimental and theoretical methods is applied:
X-ray protein crystallography for the three-dimensional(3D) structure determination of (a) enzymes implicated in type-2 diabetes (glycogen phosphorylase, phosphorylase kinase, glucokinase, phospho-enolopyruvate carboxykinase) and (b) proteins involved in malaria transmission (odorant binding proteins from malaria mosquito, A. gambiae)
NMR spectroscopy screening assays to reveal hits for protein targets such as the lipoxygenase-3 and the odorant binding proteins (OBPs) from the malaria mosquito A. gambiae.
In silico studies including ligand receptor docking, pharmacophore model creation and virtual screening comprising (a) AT1 antagonists, (b) lipoxygenase-3 inhibitors, (c) trypanothione synthetase inhibitors d) HIV PR inhibitors and (e) cannabinoid analogues as competitors for the CB1 and CB2 receptors.
In addition, interactions between drugs and biological membrane models are studied using solid state NMR spectroscopy, Raman Spectroscopy and Differential Scanning Calorimetry (DSC).
B) New compounds with applications in material sciences: Computational chemistry techniques are developed and applied for the design of novel photonic materials.