Mismatches arisen from damaged DNA have the potential to cause carcinogenesis. Therefore, organometallic complexes used as intercalators to bind selectively to mismatched DNA can be valuable developing biomarkers for cancer treatments.
It is necessary to rationally design selective new organometallic complexes, to have a detailed understanding of the interactions of these compounds with DNA. Hence, we propose a theoretical approach integrating classical and relativistic quantum mechanic calculations on lanthanides complexes with phenanthroline derivatives (dppz and dpq) to understand their binding to regular and mismatched DNA sequences and to determine the effect of the intercalation on the spectroscopic properties of these complexes. 
Published article of the research: https://doi.org/10.1021/acs.jpcb.9b00703

Classical and Quantum mechanical study of a Nd(III) complex as potential biomarker of carcinogencic DNA

LatinXChem

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.