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ERC

EBDD Report Summary

Project ID: 336289
Funded under: FP7-IDEAS-ERC
Country: United Kingdom

Mid-Term Report Summary - EBDD (Beyond structure: integrated computational and experimental approach to Ensemble-Based Drug Design.)

The first phase of the EBDD project was devoted to the development of new computational methodologies to support the rational design of small molecule ligands that modulate protein dynamics. The first versions of two pieces of software have now been completed. The JEDI software is used to detect the existence of ‘cryptic’ binding sites in protein structures. The SOMD software is used to accurately estimate the strength of interaction of drug-like molecules with protein binding sites. Altogether these methodologies are helping the team find cryptic binding sites in the cyclophilin family of proteins. Suitable drug-like molecules are then designed to target those binding sites. The designs are then synthesised and the predicted binding mechanisms are tested by Nuclear Magnetic Resonance experiments and calorimetry experiments. Success here would validate our methodology, and also offer new opportunities to develop drugs that work by modulating the function of cyclophilins. This is important because cyclophilins are implicated in a broad range of viral, cancer and neurodegenerative disease. The results of this work will be reported throughout the second phase of the project.

Reported by

THE UNIVERSITY OF EDINBURGH
United Kingdom
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