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Carcinogen-DNA Interactions

One objective of this research is to elucidate, based on semiempirical, DFT and ab-initio computational approaches, the interaction of various carcinogens with DNA and, in particular, with the tumor suppressor K-ras onco-gene. We seek to determine in which ways such interactions are related to DNA damage and to concomitant development of cancer. A paper related to this topic provides further details. [Non-covalent interactions of the carcinogen (+)-anti-BPDE with exon 1 of the human K-ras proto-oncogene, C. Deligkaris and J. H. Rodriguez., Phys. Chem. Chem. Phys., 16, 6199-6210 (2014).]

diagram

The structure of the K-ras onco-gene. Non-covalent binding sites of the carcinogen BPDE have been determined at the K-ras onco-gene via computational methods.

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