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Title: | Multiscale Modeling Unravels the Influence of Biomembranes on the Photochemical Properties of Embedded Anti-Oxidative Polyphenolic and Phenanthroline Chelating Dyes | Authors: | Benetis, Nikolas P. Paloncyova, Marketa KNIPPENBERG, Stefan |
Issue Date: | 2022 | Publisher: | AMER CHEMICAL SOC | Source: | JOURNAL OF PHYSICAL CHEMISTRY B, 127 (1) , p. 212 -227 | Abstract: | The embedding of caffeate methyl ester, the flavonoids luteolin and quercetin, and the o-phenanthroline and neocuproine in a liquid disordered lipid bilayer has been studied through extensive atomistic calculations. The location and the orientation of these bio-active antioxidants are explained and analyzed. While the two phenanthrolines strongly associate with the lipid tail region, the other three compounds are rather found among the head groups. The simulations showcase conformational changes of the flavonoids. Through the use of a hybrid quantum mechanics-molecular mechanics scheme and supported by a profound benchmarking of the electronic excited-state method for these compounds, the influence of the anisotropic environment on the compounds' optical properties is analyzed. Influences of surrounding water molecules and of the polar parts of the lipids on the transition dipole moments and excited-state dipole moments are weighted with respect to a change in conformation. The current study highlights the importance of the mapping of molecular interactions in model membranes and pinpoints properties, which can be biomedically used to discriminate and detect different lipid environments. | Notes: | Benetis, NP (corresponding author), Univ Western Macedonia, Kozani 50100, Greece. n.mpenetis@uowm.gr |
Keywords: | Lipid Bilayers;Antioxidants;Flavonoids;Coloring Agents;Phenanthrolines | Document URI: | http://hdl.handle.net/1942/39352 | ISSN: | 1520-6106 | e-ISSN: | 1520-5207 | DOI: | 10.1021/acs.jpcb.2c07072 | ISI #: | 000905364400001 | Rights: | 2022 American Chemical Society | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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Multiscale Modeling Unravels the Influence of Biomembranes on the Photochemical Properties of Embedded Anti-Oxidative Polyphenolic and Phenanthroline Chelating Dyes.pdf Restricted Access | Published version | 5.21 MB | Adobe PDF | View/Open Request a copy |
Paper-F-CLEAN.pdf | Peer-reviewed author version | 1.52 MB | Adobe PDF | View/Open |
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