{"id":1881,"date":"2026-05-06T18:33:24","date_gmt":"2026-05-06T16:33:24","guid":{"rendered":"https:\/\/sites.unica.it\/pe2026\/?p=1881"},"modified":"2026-05-06T18:33:24","modified_gmt":"2026-05-06T16:33:24","slug":"emanuela-marchese","status":"publish","type":"post","link":"https:\/\/sites.unica.it\/pe2026\/2026\/05\/06\/emanuela-marchese\/","title":{"rendered":"Emanuela Marchese"},"content":{"rendered":"\n
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PE5 – Emanuela Marchese<\/strong><\/p>\n\n\n\n

Dipartimento di Scienze della Salute, Universit\u00e0 \u201cMagna Gr\u00e6cia\u201d di Catanzaro, Italy<\/p>\n\n\n\n

e-mail<\/a> – LinkedIn<\/a><\/strong> –<\/strong> ORCID<\/a><\/strong><\/p>\n<\/div><\/div>\n\n\n\n

In Silico Approaches to Uncover the Antioxidant and Therapeutic Properties of Polyphenols<\/strong><\/td><\/tr>
Marchese Emanuela1<\/sup>, Costa Giosu\u00e81<\/sup>, and Alcaro Stefano1,2<\/sup>
<\/em>
1<\/em><\/sup> Dipartimento di Scienze della Salute, Universit\u00e0\u201cMagna Gr\u00e6cia\u201d di Catanzaro, Campus \u201cS. Venuta\u201d, 88100, Catanzaro, Italy.
2<\/em><\/sup> Associazione CRISEA-Centro di Ricerca e Servizi Avanzati per l\u2019innovazione Rurale, Loc. Condoleo, Belcastro 88055, Italy<\/td><\/tr>
Abstract<\/strong>
Natural products represent a key component in drug discovery, providing structurally diverse bioactive compounds with significant therapeutic potential. An integrated in silico and experimental approach was employed to elucidate both the antioxidant and target-mediated biological properties of polyphenols and their metabolites.
Density Functional Theory calculations were used to investigate the radical scavenging mechanisms of gut microbiota-derived metabolites of ellagic acid. Thermodynamic and kinetic analyses identified urolithin D as the most effective compound in neutralizing hydroperoxyl radicals in aqueous environments. Urolithins A and C also demonstrated antioxidant potential, whereas urolithin B showed negligible activity. Experimental assays confirmed that antioxidant activity predominantly proceeds via a single electron transfer (SET) mechanism [1]. The same computational approach was applied to the flavonoid (+)-catechin, highlighting its ability to neutralize free radicals through a hydrogen atom transfer (HAT) mechanism [2]. Beyond the renowned antioxidant properties of polyphenols, the research was turned to investigate target-mediated effects. A virtual screening protocol was able to suggest two best candidates, diosmin and hesperidin, from a subset of FDA-approved polyphenols, as promising proteasome inhibitors. Subsequent biological evaluations confirmed their capacity to inhibit proteasome activity and exert anti-tumor effects in both sensitive and resistant cancer cell lines [3]. Finally, the interaction of urolithins with presynaptic \u03b12<\/sub>-adrenergic receptors was investigated through molecular docking and molecular dynamics simulations. Computational results were fundamental to disclose a huge heterogeneity in the modes by which the three different metabolites interact with the \u03b12<\/sub> receptor, providing a molecular-level interpretation of the experimental functional data [4].
These findings highlight the value of combining computational and experimental approaches to unravel the mechanisms of natural compounds and support their rational development as therapeutics.<\/td><\/tr>
References \u00a0<\/strong>
[1] Marchese, E.; Orlandi, V.; Turrini, F.; Romeo, I.; Boggia, R.; Alcaro, S.; Costa, G. In Silico and In Vitro Study of Antioxidant Potential of Urolithins. Antioxidants<\/em> 2023<\/strong>, 12<\/em>(3), 697. https:\/\/doi.org\/10.3390\/antiox12030697<\/a>
[2] Ciardullo, G.; Orlando, C.; Russo, N.; Marchese, E.; Galano, A.; Marino, T.; Prejan\u00f2, M. On the dual role of (+)-catechin as primary antioxidant and inhibitor of viral proteases. Computers in Biology and Medicine<\/em> 2024<\/strong>,180<\/em>, 108953. doi.org\/10.1016\/j.compbiomed.2024.108953<\/a>
[3] Marchese, E.; Gallo Cantafio, M.E.; Ambrosio, F.A.; Torcasio, R.; Valentino, I.; Trapasso, F.; Viglietto, G.; Alcaro, S.; Costa, G.; Amodio, N. New Insights for Polyphenolic Compounds as Naturally Inspired Proteasome Inhibitors. Pharmaceuticals<\/em> 2023<\/strong>, 16<\/em>(12), 1712. https:\/\/doi.org\/10.3390\/ph16121712<\/a>
[4] Torre, V.; Marchese, E.; Willison, E.; Monaco, M.; Bozzo, M.; Atanasio, G.D.N.; … & Pittaluga, A. Presynaptic release-regulating \u03b12 receptors and Urolithins: A bridge between systemic EA administration and central health properties.\u00a0Biomedicine & Pharmacotherapy<\/em> 2025<\/strong>,\u00a0188<\/em>, 118187. doi.org\/10.1016\/j.biopha.2025.118187<\/a><\/td><\/tr><\/tbody><\/table><\/div><\/figure>\n\n\n\n

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PE5 – Emanuela Marchese Dipartimento di Scienze della Salute, Universit\u00e0 \u201cMagna Gr\u00e6cia\u201d di Catanzaro, Italy e-mail – LinkedIn – ORCID In Silico Approaches to Uncover the Antioxidant and Therapeutic Properties of Polyphenols Marchese Emanuela1, Costa Giosu\u00e81, […]<\/p>\n","protected":false},"author":9643,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-1881","post","type-post","status-publish","format-standard","hentry","category-senza-categoria"],"_links":{"self":[{"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/posts\/1881","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/users\/9643"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/comments?post=1881"}],"version-history":[{"count":1,"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/posts\/1881\/revisions"}],"predecessor-version":[{"id":1887,"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/posts\/1881\/revisions\/1887"}],"wp:attachment":[{"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/media?parent=1881"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/categories?post=1881"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/sites.unica.it\/pe2026\/wp-json\/wp\/v2\/tags?post=1881"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}