Journal of Proteomics & Bioinformatics
Open Access
ISSN: 0974-276X
+44 1223 790975
ISSN: 0974-276X
+44 1223 790975
Elise Dumont
ENS de Lyon, France
Posters & Accepted Abstracts: J Proteomics Bioinform
Many deleterious agents and sunlight continuously target DNA and induce numerous DNA lesions. Their repair is taken into account by specific enzymes with a manifold of pathways. Over the last decades, structural insights have been gained but it is not always possible to obtain x-ray or NMR structures of enzymes caught in action, especially for clustered DNA lesions which consist in several lesions within one or two B-DNA helix turns. Relying on GPU-accelerated all atom molecular dynamics, we investigate the action of Nfo, APE, DDB2 on several complexes oxidatively or photo-induced DNA lesions. Our simulations reveal substrate specific non-covalent interactions ruling out experimentally measured repair rates. Our simulations can be used as a reliable computational microscope, which affords an efficient screening of DNA oligonucleotides, allowing us to probe and predict specific sequences refractory to repair. Our simulations can also tackle the interaction of drugs (mainly photosensitizers) and radicals towards DNA to unravel electronic mechanisms, which are described based on density functional theory. This paves the way towards a rational design of new promising DNA drugs in the context of phototherapy.