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Abstract: In this study, a novel quantum mechanics-based protocol for the evaluation of carcinogenscavenging activity (QM-CSA) is developed. The QM-CSA protocol represents a universal and quantitative approach to evaluate and compare the activation-free energies for alkylation reactions between individual polyphenolic compounds and chemical carcinogens of the epoxy type at physiological conditions by applying two scales: the absolute scale allowing for the comparison with guanine and the relative scale allowing the comparison with glutathione as a reference compound. The devised quantum mechanical methodology was validated by comparing the activation-free energies calculated with 14 DFT functionals in conjunction with two implicit solvation models (SMD and CPCM) and the experimental activation-free energies for reactions between nine investigated chemical carcinogens and guanine. According to the obtained results, the best agreement with experimental data was achieved by applying DFT functionals M11-L and MN12-L in conjunction with the flexible 6-311++G(d,p) basis set and implicit solvation model SMD, and the obtained uncertainties were proven to be similar to the experimental ones. To demonstrate the applicability of the QM-CSA protocol, functionals M11-L, and MN12-L in conjunction with the SMD implicit solvation model were applied to calculate activation-free energies for the reactions of nine investigated chemical carcinogens of the epoxy type with three catechins, namely EGCG, EGC, and (+)-catechin. The order of CSA in this series of catechins in comparison to guanine and glutathione was determined as (+)-catechin > EGC > EGCG. The obtained results, for the first time, demonstrated the evaluation and comparison of CSA in a series of selected catechins with respect to glutathione and guanine. Moreover, the presented results provide valuable insights into the reaction mechanisms and configurations of the corresponding transition states. The novel QM-CSA protocol is also expected to expand the kinetic data for alkylation reactions between various polyphenolic compounds and chemical carcinogens of the epoxy type, which is currently lacking in the scientific literature
Keywords: activation-free energies, chemical carcinogens, polyphenols, guanine, glutathione, quantum mechanical calculations, M11-L and MN12-L DFT functionals
Published in DKUM: 04.09.2024; Views: 39; Downloads: 2
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Abstract: Two-layer functional coatings for polyethylene (PE) and polypropylene (PP) films were developed for the active packaging concept. Prior to coating, the polymer films were activated by O$_2$ and NH$_3$ plasma to increase their surface free energy and to improve the binding capacity and stability of the coatings. The first layer was prepared from a macromolecular chitosan solution, while the second (upper) layer contained chitosan particles with embedded catechin or pomegranate extract. Functionalized films were analyzed physico-chemically to elemental composition using ATR-FTIR spectroscopy and XPS. Further, oxygen permeability and wettability (Contact Angle) were examined. The antimicrobial properties were analyzed by the standard ISO 22196 method, while the antioxidative properties were determined with an ABTS assay. Functionalized films show excellent antioxidative and antimicrobial efficacy. A huge decrease in oxygen permeability was achieved in addition. Moreover, a desorption experiment was also performed, confirming that the migration profile of a compound from the surfaces was in accordance with the required overall migration limit. All these properties indicate the great potential of the developed active films/foils for end-uses in food packaging.
Keywords: plazma, citozan, polifenoli, aktivno pakiranje, plasma, chitosan, polyphenols, coating, active package
Published in DKUM: 12.07.2023; Views: 618; Downloads: 52
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Abstract: Being secondary plant metabolites, polyphenols represent a large and diverse group of substances abundantly present in a majority of fruits, herbs and vegetables. The current contribution is focused on their bioavailability, antioxidative and anticarcinogenic properties. An overview of extraction methods is also given, with supercritical fluid extraction highlighted as a promising eco-friendly alternative providing exceptional separation and protection from degradation of unstable polyphenols. The protective role of polyphenols against reactive oxygen and nitrogen species, UV light, plant pathogens, parasites and predators results in several beneficial biological activities giving rise to prophylaxis or possibly even to a cure for several prevailing human diseases, especially various cancer types. Omnipresence, specificity of the response and the absence of or low toxicity are crucial advantages of polyphenols as anticancer agents. The main problem represents their low bioavailability and rapid metabolism. One of the promising solutions lies in nanoformulation of polyphenols that prevents their degradation and thus enables significantly higher concentrations to reach the target cells. Another, more practiced, solution is the use of mixtures of various polyphenols that bring synergistic effects, resulting in lowering of the required therapeutic dose and in multitargeted action. The combination of polyphenols with existing drugs and therapies also shows promising results and significantly reduces their toxicity.
Keywords: polyphenols, extraction, antioxidants, bioavailability, synergistic effects
Published in DKUM: 22.06.2017; Views: 1794; Downloads: 593
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