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Synthesis of Bioactive Compounds, 3rd Edition
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Synthesis of Bioactive Compounds, 3rd Edition

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

Deadline for manuscript submissions: 31 December 2025 | Viewed by 2966

Special Issue Editor

Prof. Dr. Brindusa Tiperciuc

E-Mail Website
Guest Editor
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy “Iuliu Hatieganu”, 400012 Cluj-Napoca, Romania
Interests: cancer therapy; anti-infective drugs; molecular mechanisms; drug synthesis; targeted therapies; bioactive heterocycle synthesis; docking and molecular modelling
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

In recent decades, the emergence of new highly pathogenic strains of viruses and microorganisms, such as SARS-CoV-2, drug-resistant tuberculosis, and malaria (i.e., superbugs), has presented challenges that require an urgent response. The effective treatment of cancer is another important and unresolved problem. Tumors develop through genetic and epigenetic changes that modify fundamental cellular programs for growth and proliferation, followed by the natural selection of reprogrammed cells that best adapt to the constant fight against human immunity and chemotherapy drugs.

To address these issues, a number of breakthrough synthetic methodologies need to be developed which enable the efficient assembly of new molecules and make it possible to achieve the high variability of substituents necessary for studying structure–biological activity relationships.

This Special Issue aims to gather scientific articles devoted to the synthesis and study of the activity of previously unknown compounds, as well as fully synthetic papers that describe new effective approaches to known biologically active compounds, without further evaluation of the biological properties.

Prof. Dr. Brindusa Tiperciuc
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. 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

  • biological activity
  • nature-derived molecules
  • heterocyclic moieties
  • aromatic species
  • structural diversity
  • alkaloids
  • organic synthesis

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Related Special Issues

Published Papers (5 papers)

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Research

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11 pages, 1040 KiB  
Article
A Concise Asymmetric Synthesis of Sex Pheromone of Euproctis pseudoconspersa (Strand) and Its Enantiomer
by Biyu An, Shengli Liu, Jianan Wang, Dan Liu, Qinghua Bian and Jiangchun Zhong
Molecules 2025, 30(12), 2494; https://doi.org/10.3390/molecules30122494 - 6 Jun 2025
Viewed by 435
Abstract
The tea tussock moth, Euproctis pseudoconspersa (Strand), is a serious pest, and its sex pheromone is (R)-10,14-dimethylpentadecyl isobutyrate. A new and concise asymmetric synthesis of the sex pheromone and its enantiomer was accomplished. The chiral methyl of the pheromone was introduced [...] Read more.
The tea tussock moth, Euproctis pseudoconspersa (Strand), is a serious pest, and its sex pheromone is (R)-10,14-dimethylpentadecyl isobutyrate. A new and concise asymmetric synthesis of the sex pheromone and its enantiomer was accomplished. The chiral methyl of the pheromone was introduced by Evans’s template, while the extension of the carbon chain was achieved through Li2CuCl4-catalyzed coupling of chiral tosylate with Grignard reagent. Full article
(This article belongs to the Special Issue Synthesis of Bioactive Compounds, 3rd Edition)
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19 pages, 974 KiB  
Article
Design, Synthesis and Antiplasmodial Activities of a Library of Fluorine-Based 3-Benzylmenadiones
by Matthieu Roignant, Jimmy Richard, Maxime Donzel, Matthias Rottmann, Pascal Mäser and Elisabeth Davioud-Charvet
Molecules 2025, 30(11), 2446; https://doi.org/10.3390/molecules30112446 - 3 Jun 2025
Viewed by 474
Abstract
Plasmodione is a potent early antiplasmodial compound. A metabolic study on mice treated with plasmodione revealed that 6-hydroxy–plasmodione was the main metabolite eliminated in the urine of treated mice. To block the metabolic pathway in the host, the introduction of fluorine at C-6 [...] Read more.
Plasmodione is a potent early antiplasmodial compound. A metabolic study on mice treated with plasmodione revealed that 6-hydroxy–plasmodione was the main metabolite eliminated in the urine of treated mice. To block the metabolic pathway in the host, the introduction of fluorine at C-6 of the 3-benzylmenadione core was applied and showed potent antiplasmodial activity similar to that of the plasmodione analogue in vitro. In this work, a library of 38 6-fluoro-3-benzylmenadione analogues (a series) was constructed by incorporating structurally diverse groups in place of the 4-(trifluoromethyl) substituent present in the antiplasmodial plasmodione, via three synthetic routes. All new compounds were tested against the P. falciparum NF54 strain and for cytotoxicity with the rat L6 line. With a fluorine atom at C-6, A-a-21 was revealed to be the only compound from the a series, superior to the 6-H- analogue from the b series, with an IC50 value of 70 nM versus 200 nM. Then, five other fluorine-based 3-benzylmenadiones, in which the fluorine was introduced in various positions of the 3-benzylmenadione core, were synthetized to assist our understanding of the impact of fluorine on antiplasmodial potencies in vitro; in particular, the aim here was to compare the effects of human serum and P. berghei species in these drug screens. This was also conducted in vivo with the P. berghei-infected mouse model. In the P. berghei species assay, PD and the 4′-fluoro-3′-trifluoromethyl-benzylmenadione A-b-9 exhibited a similar antiplasmodial behavior toward P. falciparum versus P. berghei. In the human serum versus Albumax assays, only the 6-fluoro–plasmodione showed a lower shift factor between Albumax assays and human serum conditions, suggesting a lower protein binding for the 6-F-PD compared to plasmodione or A-b-9. In vivo, 6-fluoro–plasmodione proved to be the most potent 3-benzylmenadione, reducing parasitemia by 50% after oral administration at 50 mg/kg. Full article
(This article belongs to the Special Issue Synthesis of Bioactive Compounds, 3rd Edition)
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18 pages, 1984 KiB  
Article
Discovery of MAGL Inhibition by Lophine Derivatives: An Unexpected Finding from Chemiluminescent Assay Development
by Roberta Ottria, Silvana Casati, Ornella Xynomilakis, Aleksandar Veselinović and Pierangela Ciuffreda
Molecules 2025, 30(7), 1605; https://doi.org/10.3390/molecules30071605 - 3 Apr 2025
Viewed by 507
Abstract
The inhibitory effects of two novel lophine derivatives were unexpectedly discovered during the development of a chemiluminescent monoacylglycerol lipase (MAGL) assay. The proposed lophine derivatives were found to exhibit concentration-dependent inhibitory effects on MAGL with the octanoic and palmitic acid esters of 2-(4-hydroxyphenyl)-4,5-diphenylimidazole [...] Read more.
The inhibitory effects of two novel lophine derivatives were unexpectedly discovered during the development of a chemiluminescent monoacylglycerol lipase (MAGL) assay. The proposed lophine derivatives were found to exhibit concentration-dependent inhibitory effects on MAGL with the octanoic and palmitic acid esters of 2-(4-hydroxyphenyl)-4,5-diphenylimidazole showing the strongest activity. Reversibility assays using a fluorometric method confirmed that these compounds interact with MAGL in a stable, irreversible manner. To further investigate their mode of interaction, docking studies were performed, supporting the hypothesis that compounds 3 and 4 may act as competitive and irreversible inhibitors. Lophine derivatives were initially designed and synthesized as potential chemiluminescence pro-enhancers. However, assay optimization revealed no signal production upon MAGL hydrolysis, precluding their use as chemiluminescent probes. These findings suggest that lophine is a promising candidate for the development of MAGL inhibitors, although further optimization is needed to enhance binding affinity and selectivity. Full article
(This article belongs to the Special Issue Synthesis of Bioactive Compounds, 3rd Edition)
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27 pages, 6210 KiB  
Article
Synthetic Epoxyeicosatrienoic Acid Mimics Protect Mesangial Cells from Sorafenib-Induced Cell Death
by Marcus de Bourg, Abhishek Mishra, Rawand S. Mohammad, Christophe Morisseau, Bruce D. Hammock, John D. Imig and Anders Vik
Molecules 2025, 30(7), 1445; https://doi.org/10.3390/molecules30071445 - 24 Mar 2025
Viewed by 720
Abstract
Nineteen potential mimics of 8,9-epoxyeicosatrienoic acid (8,9-EET), a natural bioactive oxylipin, were synthesized and evaluated for their ability to protect renal mesangial cells against sorafenib-induced cell death in a water-soluble tetrazolium (WST-8) assay. All compounds were also evaluated as inhibitors of soluble epoxide [...] Read more.
Nineteen potential mimics of 8,9-epoxyeicosatrienoic acid (8,9-EET), a natural bioactive oxylipin, were synthesized and evaluated for their ability to protect renal mesangial cells against sorafenib-induced cell death in a water-soluble tetrazolium (WST-8) assay. All compounds were also evaluated as inhibitors of soluble epoxide hydrolase. As expected of a potent pan-kinase inhibitor the drug sorafenib caused a significant decrease in cell viability in HRMCs. Several analogs containing amide and oxamide groups in place of the epoxide showed efficacy in reducing sorafenib induced human renal mesangial cell (HRMC) death. Oxamide containing analogs proved particularly effective, with the most promising analog increasing cell viability five-fold over control at 1 µM. These analogs, containing an oxamide group as a bioisostere for the epoxide in 8,9-EET, did not display significant inhibitory activity towards soluble epoxide hydrolase. This preliminary structure–activity relationship analysis reveals the oxamide group as a promising bioisostere for the epoxide in the 8,9-position of the fatty acid chain, producing protective effects against sorafenib-induced cell death in HRMCs. Collectively, these findings demonstrate the potential for using epoxide mimics and particularly oxamides as 8,9-EET analogs as bioisosteres of the corresponding epoxide in a therapeutic strategy against sorafenib-induced glomerular nephrotoxicity. Full article
(This article belongs to the Special Issue Synthesis of Bioactive Compounds, 3rd Edition)
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Review

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26 pages, 5137 KiB  
Review
Tetracyclic Bis-Piperidine Alkaloids: Structures, Bioinspired Synthesis, Synthesis, and Bioactivities
by Stan Iridio Gómez, Esveidy Isabel Oceguera Nava, Abbas Dadawalla, Dennis Ashong, Guanglin Chen and Qiao-Hong Chen
Molecules 2025, 30(14), 2907; https://doi.org/10.3390/molecules30142907 - 9 Jul 2025
Viewed by 512
Abstract
Tetracyclic bis-piperidine alkaloids (TcBPAs) are structurally complex natural products primarily isolated from marine sponges of the order Haplosclerida. Distinguished by their intricate architecture, TcBPAs feature two central piperidine units linked by dual macrocyclic rings. These unique structural motifs contribute significantly to their biological [...] Read more.
Tetracyclic bis-piperidine alkaloids (TcBPAs) are structurally complex natural products primarily isolated from marine sponges of the order Haplosclerida. Distinguished by their intricate architecture, TcBPAs feature two central piperidine units linked by dual macrocyclic rings. These unique structural motifs contribute significantly to their biological activities. For example, TcBPAs exhibit antiproliferative activities at low micromolar concentrations across various cancer cell lines, including leukemia, melanoma, breast, colon, fibrosarcoma, and glioblastoma. Despite this promising therapeutic profile, the structural intricacy of TcBPAs has posed considerable challenges to the development of efficient synthetic methodologies, thereby limiting comprehensive exploration and potential clinical advancement. This review highlights recent progress and persisting challenges in the synthesis, structural analysis, and biological evaluation of TcBPAs, underscoring their therapeutic potential in anticancer drug discovery. Full article
(This article belongs to the Special Issue Synthesis of Bioactive Compounds, 3rd Edition)
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