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Szczepaniak, Oskar, 2022, "Interaction of flavonoids and phenolic acids with DNA", https://doi.org/10.18150/5VVM8J, RepOD, V2
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As part of the research, performed was an analysis of the interaction of selected phenolic acids and flavonoids of cornelian cherry (Cornus mas L.) with pairs of nucleotides (1bp) and the oligonucleotide model. The database includes simulations of interactions between the dsDNA fragment and flavonoids and phenolic acids, as well as between the phenolics and nucleotide pairs GC, 8-oxoGC or AT. The interaction study was performed with the use of Gaussian and the Hatree-Fock method with different function bases (see title of individual files). The database contains input files (.gjf format), selected control files (.chk) and output files (.log or .out) of computer simulations made with Gaussian. The simulations involve the study of the stability of models developed by docking flavonoids/phenolic acids to DNA and the study of interactions using the counterpoise function.
Additionally, structural files for modeled compounds, which were prepared by docking of ligands to nucleotides using the Autodock Vina tool, are included in the database in .pdb format.
ab initio, phenolics, genoprotective effect
Szczepaniak, O.M., Ligaj, M., Stuper-Szablewska, K., & Kobus-Cisowska J. (2022). Genoprotective effect of cornelian cherry (Cornus mas L.) phytochemicals, electrochemical and ab initio interaction study. Biomedicine and Pharmacotherapy. https://www.sciencedirect.com/science/article/pii/S0753332222006059 url:
CC BY-SA Creative Commons Attribution - ShareAlike 4.0
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