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Content archived on 2024-06-16

Computer-assisted drug discovery and biophysical characterisation of mutant re-activators of the transcription factor p53 as putative tumour therapeutics

Objective

Human cancer is still one of the most challenging areas for drug development. However, as the transcription factor p53 plays a pivotal role in intrinsic tumour suppression, the concept of rescuing mutant p53 by small organic molecules has an enormous potential for the treatment of human cancer.

p53 is expressed and activated as a response to stress factors (DNA damage, hypoxia,...) and transactivates a wide variety of genes responsible for apoptosis, cell cycle arrest, DNA repair and antiangiogenesis.

About 50% of human cancers lose p53 function as a result of mutations, which predominantly occur in the core DNA-binding domain. Some previous studies have gathered evidence that p53 is in fact a druggable target. However, unfocused screening approaches can be time consuming and cost intensive, and may lead to equivocal interpretations about the mechanism of action.

Thus, computer-aided structure-based ligand design and ligand- and structure-based virtual screening methods shall be used to precede and iteratively complement a broad variety of established biophysical methods. To the best of our knowledge this is the first multidisciplinary approach that tries to combine computational and biophysical methods in the drug discovery process for p53 mutant reactivators.

The primary objective is to identify lead structures for the interaction with suitable p53 substructures, which can be exploited for lead optimization in focused libraries. Characterization of protein-ligand interactions with biophysical methods (NMR, Xray) will facilitate the design process and allow for detailed investigations of the rescuing mechanism.

Fields of science (EuroSciVoc)

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Keywords

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Topic(s)

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Call for proposal

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FP6-2005-MOBILITY-5
See other projects for this call

Funding Scheme

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EIF - Marie Curie actions-Intra-European Fellowships

Coordinator

MEDICAL RESEARCH COUNCIL
EU contribution
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Total cost

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