Institute of Organic and Pharmaceutical Chemistry
The National Hellenic Research Foundation
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The Structural Biology and Chemistry Group (SBCG) was established in 1979 by the late Dr. Nikos G. Oikonomakos.
The general theme that underlies the work of SBCG is macromolecular structural biology and chemistry in which structures are used as the starting point for further studies on the mechanisms of catalysis, mechanisms of inhibition, regulation, molecular recognition, and structure-based drug design.
Currently our activities are directed to research on a high-throughput structure-assisted (or protein-ligand interaction) approach in drug discovery based on the combination of target structural information with parallel chemistry and molecular dynamics simulations. At present, the structures of individual biological macromolecules are studied in much detail and with a defined scientific question in mind. While this approach will certainly be continued, the new method of high-throughput in the field of structural genomics is emerging. Advances in docking and virtual ligand screening, computational chemistry and design, parallel chemistry along with technical developments in X-ray crystallography (automation in crystallogenesis, data collection in synchrotron radiation sites, data processing, and structure determination) has a major impact on functional analysis and high-throughput structure-assisted drug design. High-throughput X-ray crystallography is advancing the productivity of drug discovery by optimising drug candidates with the molecular target of interest.
Research Projects
Control of glycogen metabolismPhosphoenolpyruvate carboxykinase
Glucokinase (Hexokinase IV)
Human Adenylate Kinase 6
Xylanases and feruloyl esterases
Odorant Binding Proteins
- In the News:
- Current Funding:
Tsitsanou KE, et al. 2011, CMLS
Insect Odorant Binding Proteins are molecular targets for the design of
novel repellents:
Recently, our group has reported the first high resolution crystal structure of an Odorant Binding Protein from Anopheles gambiae (AgamOBP1)
in complex with the synthetic repellent DEET. This finding suggests that DEET and may be other repellents are bound and transported by OBPs as has been
shown for other odorants. We are currently pursuing crystallographic analyses of
additional OBPs in conjunction with in silico ligand
binding and design aimed at the identification of novel
molecular targets and potential repellents.
Hayes JM, et al. 2011, Proteins
New cover story from SBCG:
The Figure 4 from our article was chosen for the cover illustration of the March 2011 issue of "Proteins" Journal.
The article describes the use of Kinetic and in silico binding studies to investigate the binding characteristics of four inhibitors targeting the ATP-binding site
in the catalytic subunit of Phosphorylase Kinase (γPhK).
This approach yields a plethora of useful information with respect to design of more potent and selective inhibitors as potential hypoglycemic agents for treatment of Type-II Diabetes Mellitus.
ARCADE: Advancement of Research Capability for the Development of New Functional Compounds
EURODESY: A European Early Stage Research Training Site for Design and Synthesis
DRUGDESI: DRUG DESIgn at the molecular level using approximate and exact computational methods