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Molecules
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Heterocycles: Design, Synthesis and Biological Evaluation, 3rd Edition
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Heterocycles: Design, Synthesis and Biological Evaluation, 3rd Edition

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 31 July 2025 | Viewed by 1266

Special Issue Editors

Dr. Edward Krzyżak

E-Mail Website
Guest Editor
Department of Inorganic Chemistry, Wroclaw Medical University, Borowska 211a, 50-556 Wroclaw, Poland
Interests: medicinal chemistry; drug interactions; molecular docking; plasma proteins; biological activity; drug design; spectroscopic methods; computational chemistry
Special Issues, Collections and Topics in MDPI journals
Dr. Piotr Świątek

E-Mail Website
Guest Editor
Department of Medicinal Chemistry, Wroclaw Medical University, Borowska 211, 50-556 Wroclaw, Poland
Interests: medicinal chemistry; organic synthesis; heterocycles; drug design; pharmaceutics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Heterocycles constitute a major class of organic compounds. They have applications in many fields of science, such as chemistry, pharmacy, and medicine. As many organic compounds with heterocyclic rings display biological activity, including anticancer, antibacterial, and anti-inflammatory functions, they represent robust drug candidates. In preclinical research, the design of more effective and selective novel compounds with promising biological activities and minimal side effects is critical, as is the development of new strategies and a greater variety of therapeutic options. Other areas of importance include in silico approaches to the design and development of more accessible and greener synthesis methods. These areas offer ample opportunity for extensive research into heterocycles.

This Special Issue aims to present recent studies on the design, synthesis, and biological evaluation of heterocycle compounds. Researchers working in this field are invited to submit original research papers and review articles to this Special Issue.

Dr. Edward Krzyżak
Dr. Piotr Świątek
Guest Editors

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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • heterocycles
  • organic synthesis
  • drug design
  • biological activity
  • medicinal chemistry

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Related Special Issues

Published Papers (3 papers)

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Research

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18 pages, 2382 KiB  
Article
Synthesis of Diversely Substituted Diethyl (Pyrrolidin-2-Yl)Phosphonates
by Andrea Bagán, Alba López-Ruiz, Sònia Abás, Elies Molins, Belén Pérez, Itziar Muneta-Arrate, Luis F. Callado and Carmen Escolano
Molecules 2025, 30(9), 2078; https://doi.org/10.3390/molecules30092078 - 7 May 2025
Viewed by 250
Abstract
Imidazoline I2 receptors (I2-IR) are untapped therapeutic targets lacking a structural description. Although the levels of I2-IR are dysregulated in a plethora of illnesses, the arsenal of ligands that can modulate I2-IR is limited. In this [...] Read more.
Imidazoline I2 receptors (I2-IR) are untapped therapeutic targets lacking a structural description. Although the levels of I2-IR are dysregulated in a plethora of illnesses, the arsenal of ligands that can modulate I2-IR is limited. In this framework, we have reported several new structural families embodying the iminophosphonate functional group that have an excellent affinity and selectivity for I2-IR, and selected members have demonstrated relevant pharmacological properties in murine models of neurodegeneration and Alzheimer’s disease. Starting with these iminophosphonates, we continued to exploit their high degree of functionalization through a short and efficient synthesis to access unprecedented 2,3-di, 2,2,3-tri, 2,3,4-tri, and 2,2,3,4-tetrasubstituted diethyl (pyrrolidine-2-yl) phosphonates. The stereochemistry of the new compounds was unequivocally characterized by X-ray crystallographic analyses. Two selected compounds with structural features shared with the starting products were pharmacologically evaluated, allowing us to deduce the required key structural motifs for biologically active aminophosphonate derivatives. Full article
(This article belongs to the Special Issue Heterocycles: Design, Synthesis and Biological Evaluation, 3rd Edition)
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12 pages, 2806 KiB  
Article
In Vitro Evaluation of Novel Furo[3,2-c]coumarins as Cholinesterases and Monoamine Oxidases Inhibitors
by Mariagrazia Rullo, Alice Benzi, Lara Bianchi, Massimo Maccagno, Guglielmo Marcantoni Taddei, Daniela Valeria Miniero, Giuseppe Felice Mangiatordi, Giovanni Lentini, Leonardo Pisani, Giovanni Petrillo and Cinzia Tavani
Molecules 2025, 30(8), 1830; https://doi.org/10.3390/molecules30081830 - 18 Apr 2025
Viewed by 309
Abstract
Coumarin represents a privileged structural motif that is quite common in nature-derived and synthetic bioactive molecules. Some of us have recently described the straightforward preparation of complex furo[3,2-c]coumarins through a sequential double coupling protocol. Aiming at finding novel chemical probes for [...] Read more.
Coumarin represents a privileged structural motif that is quite common in nature-derived and synthetic bioactive molecules. Some of us have recently described the straightforward preparation of complex furo[3,2-c]coumarins through a sequential double coupling protocol. Aiming at finding novel chemical probes for the modulation of key anti-Alzheimer’s targets, a small subset of furo[3,2-c]coumarin prototypes and their non-aromatic synthetic precursors were tested in vitro as inhibitors of ChEs (acetyl- and butyrylcholinesterase, AChE and BChE) and MAOs (monoamine oxidases A and B, MAO A and MAO B). All compounds were low-micromolar AChE inhibitors devoid of toxic effects against SH-SY5Y cells. Lineweaver-Burk plots and docking simulations suggested mixed-type kinetics for inhibitor 3d (IC50 = 4.1 μM toward AChE). Its promising inhibitory profile encompasses additional, highly selective, activity against monoamine oxidase B, with a submicromolar IC50 value (561 nM). Full article
(This article belongs to the Special Issue Heterocycles: Design, Synthesis and Biological Evaluation, 3rd Edition)
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Review

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25 pages, 746 KiB  
Review
Innovative Approaches in the Synthesis and Optimization of Copper Complexes for Antitumor Therapies: A Comprehensive Review
by Clara Maria Faria Silva, Ricardo Campos Lino, Mariana Cristina Teixeira de Moura, Anna Paula de Sá Borges and Robson José de Oliveira Júnior
Molecules 2025, 30(10), 2104; https://doi.org/10.3390/molecules30102104 - 9 May 2025
Viewed by 414
Abstract
Cancer is the second leading cause of death worldwide. Late diagnosis, low drug selectivity, high toxicity, and treatment resistance are challenges associated with pharmacological interventions. The commonly used therapies include surgery, radiotherapy, hormonal therapy, immunotherapy, and chemotherapy. Recently, Cu complexes have been studied [...] Read more.
Cancer is the second leading cause of death worldwide. Late diagnosis, low drug selectivity, high toxicity, and treatment resistance are challenges associated with pharmacological interventions. The commonly used therapies include surgery, radiotherapy, hormonal therapy, immunotherapy, and chemotherapy. Recently, Cu complexes have been studied owing to their biological functions and effects on tumor angiogenesis. In this review, we examined 23 types of cancer and revealed the use of cell lines. The synthesis of Cu complexes with ligands such as phenanthroline and thiosemicarbazones has also been reported. Such co-ligation is promising because of its high cytotoxicity and selectivity. Compared with cisplatin, Cu complexes, especially mixed complexes, showed better interactions with DNA, generating reactive oxygen species and inducing apoptosis. Nanoformulations have also been adopted to improve the pharmacological activity of compounds. They enhance the efficacy of complexes by targeting them to the tumor tissue, thereby improving their safety. Studies have also explored Cu complexes with clinically relevant pharmacophores, suggesting a “hybrid chemotherapy” against resistant tumors. Overall, Cu complexes have demonstrated therapeutic versatility, antitumor efficacy, and reduced adverse effects, showing great potential as alternatives to conventional chemotherapy and justifying future clinical investigations to validate their use. Full article
(This article belongs to the Special Issue Heterocycles: Design, Synthesis and Biological Evaluation, 3rd Edition)
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