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Interaction of flavonoids and phenolic acids with DNA

cris.virtual.author-orcid0000-0002-9498-819X
cris.virtualsource.author-orcidd9f431b5-a0b9-488d-959c-edc054dfb309
dc.abstract.enAs 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.
dc.affiliationWydział Rolnictwa, Ogrodnictwa i Biotechnologii
dc.affiliation.instituteKatedra Biochemii i Biotechnologii
dc.contributor.authorSzczepaniak, Oskar
dc.date.accessioned2024-10-23T10:03:05Z
dc.date.available2024-10-23T10:03:05Z
dc.date.copyright2022-06-01
dc.date.issued2022
dc.identifier.doi10.18150/5VVM8J
dc.identifier.urihttps://sciencerep.up.poznan.pl/handle/item/1921
dc.identifier.weblinkhttps://repod.icm.edu.pl/dataset.xhtml?persistentId=doi:10.18150/5VVM8J
dc.languageen
dc.rightsCC-BY-SA
dc.subject.enab initio
dc.subject.enphenolics
dc.subject.engenoprotective effect
dc.titleInteraction of flavonoids and phenolic acids with DNA
dc.typeDataset
dspace.entity.typeProduct