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Pharmaceuticals
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Chalcones: Structure, Function, and Applications
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Chalcones: Structure, Function, and Applications

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 30 April 2025 | Viewed by 687

Special Issue Editor

Prof. Dr. Thomas Mavromoustakos

E-Mail Website
Guest Editor
Department of Chemistry, National & Kapodistrian University of Athens, Athens, Greece
Interests: hypertension; structure elucidation; nuclear magnetic resonance; spectroscopy; NMR spectroscopy; medicinal and pharmaceutical chemistry; molecular modeling; Raman spectroscopy; DSC; NMR structure elucidation
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Chalcones are a class of natural and synthetic compounds and have gained significant attention due to their diverse range of biological activities, including anti-inflammatory, antioxidant, antitumor, and antimicrobial properties. Recent advances in both synthetic and natural chalcones have unveiled their potential as therapeutic agents and industrial chemicals.

Chalcones (1,3-diaryl-2-propen-1-ones) constitute an important category of natural products within the flavonoid family and exhibit intriguing biological activities. Due to their abundance in plants and ease of synthesis, this class of compounds has garnered significant interest for potential therapeutic applications.

Structurally, chalcones are composed of a carbon chain where two aromatic rings are connected by an unsaturated carbonyl system (Scheme 1). They play a crucial role in the biosynthesis of flavonoids, where they are considered precursor compounds. Chalcones are characterized by a very intense yellow color and are predominantly found in flowers. A notable example is butein, which is found as a glycoside in the flowers of the plant Butea frontosa. Moreover, chalcones are effective in vivo as inhibitors of cell proliferation, promoters of anticancer activity, and as chemopreventive agents.

Prof. Dr. Thomas Mavromoustakos
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • chalcones
  • flavonoids
  • medicinal chemistry

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Published Papers (1 paper)

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Research

22 pages, 4827 KiB  
Article
Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molecular Modeling
by Nikitas Georgiou, Andromachi Tzani, Kyriaki Vavougyiou, Christos Papadopoulos, Nikolaos Eleftheriadis, Primož Šket, Demeter Tzeli, Tuomas Niemi-Aro, Anastasia Detsi and Thomas Mavromoustakos
Pharmaceuticals 2025, 18(1), 88; https://doi.org/10.3390/ph18010088 - 13 Jan 2025
Viewed by 513
Abstract
Background: In this study, two chalcone analogs were synthesized through in silico and experimental methods, and their potential to inhibit the lipoxygenase enzyme, which plays a role in the inflammation pathway, was assessed. Specifically, this study is a continuation of previous research in [...] Read more.
Background: In this study, two chalcone analogs were synthesized through in silico and experimental methods, and their potential to inhibit the lipoxygenase enzyme, which plays a role in the inflammation pathway, was assessed. Specifically, this study is a continuation of previous research in which chalcone derivatives were synthesized and characterized. Objectives/Methods: In the current work, we present the re-synthesis of two chalcones, with a focus on their docking studies, NMR analysis, and dynamic simulations. The structure of each chalcone was elucidated through a combination of Nuclear Magnetic Resonance (NMR) and Density Functional Theory (DFT). The substituent effect on the absorption spectrum of the two chalcone derivatives was studied. Results: A “LOX–chalcone” complex, predicted by docking studies, was further examined using molecular dynamics (MD) simulations to evaluate the stability of the complex. After fully characterizing the “LOX–chalcone” complexes in silico, the atomic details of each chalcone’s interaction with LOX-1 and 5-LOX were revealed through Saturation Transfer Difference (STD) NMR (Nuclear Magnetic Resonance). Finally, their selectivity profile was investigated against human 15-LOX-1 and general Lipoxidase activity. Conclusions: The in silico methods suggest that chalcones could be promising lead compounds for drug designs targeting the LOX enzyme. Full article
(This article belongs to the Special Issue Chalcones: Structure, Function, and Applications)
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