ArticleJournal of molecular modeling2024
Theoretical analysis of photosensitization of DNA by thionine.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextIn this work, we are the first to perform a theoretical analysis of photoinduced charge transfer in the intercalation complex of thionine (TH) with double-stranded DNA, which was observed in experiments. Efficient DNA binding and long-wave absorption maximum make TH an attractive photosensitizer. d(CpG)
methodsFor the calculations of the excitation of the complex, TD-DFT was used in combination with a set of ten functionals (CAM-B3LYP + D3BJ, ωB97XD, LC-ωHPBE, M052X, M062X, M06HF, M08HX, M11, MN15, and SOGGA11X), which have proven themselves well in modeling the excitation of dimers of aromatic molecules. Of these, LC-ωHPBE, which gave the best agreement with the experiment, was selected for the final calculations. It was used in combination with the 6-31 + + G(d,p) basis set and the IEFPCM solvent model. The photoinduced charge redistribution was quantitatively estimated using natural population analysis, and visually by building the frontier molecular and natural transition orbitals.
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