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Pharmaceuticals
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Heterocyclic Chemistry in Modern Drug Development
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Heterocyclic Chemistry in Modern Drug Development

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

Deadline for manuscript submissions: 31 December 2025 | Viewed by 5048

Special Issue Editors

Dr. Anna Kasprzycka

E-Mail Website
Guest Editor
1. Department of Organic Chemistry, Bioorganic Chemistry and Biotechnology, Faculty of Chemistry, Silesian University of Technology, 44-100 Gliwice, Poland
2. Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland
Interests: medicinal chemistry; carbohydrate chemistry; glycoconjugates; organosulfur compounds; anticancer compounds; enzyme inhibitors
Special Issues, Collections and Topics in MDPI journals
Dr. Magdalena Skonieczna

E-Mail Website
Guest Editor
1. Department of Systems Biology and Engineering, Faculty of Automatic Control, Electronics and Computer Science, Silesian University of Technology, 44-100 Gliwice, Poland
2. Biotechnology Centre, Silesian University of Technology, 44-100 Gliwice, Poland
Interests: cell biology; cancer cells; cell signaling; oxidative stress; cytotoxicity
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are pleased to present a Special Issue exploring heterocyclic compounds in advancing medicinal chemistry and drug development.

Heterocyclic chemistry, focusing on cyclic compounds with at least one heteroatom, plays a pivotal role in modern drug discovery and development. Heterocyclic compounds offer unique structural diversity, electronic properties, and hydrogen-bonding capabilities. Heterocyclic compounds are essential for designing bioactive molecules, with applications including structural diversity and pharmacophores, target engagement and mechanism of action, pharmacokinetic optimization, emerging paradigms in drug design, and synthetic innovations.

Heterocyclic chemistry is bridging synthetic creativity with biological insight to address unmet medical needs. Ongoing integration with computational modeling and green chemistry principles will further expand its impact on drug development.

Your contributions will enrich our understanding of this rapidly progressing domain, fostering innovative breakthroughs through collaborative knowledge exchange.

Please feel free to contact us if you have any questions or need further information. We look forward to reviewing your research in this critical field.

Dr. Anna Kasprzycka
Dr. Magdalena Skonieczna
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. 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

  • heterocycles
  • drug design
  • drug development
  • green synthesis
  • organic synthesis
  • synthetic biology
  • enzyme inhibitors
  • medicinal chemistry
  • cell biology
  • in vitro assay

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Published Papers (3 papers)

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Research

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31 pages, 4944 KB  
Article
Synthesis, Spectroscopic Characterization, and Biological Evaluation of a Novel Acyclic Heterocyclic Compound: Anticancer, Antioxidant, Antifungal, and Molecular Docking Studies
by Mohammad Alhilal, Suzan Alhilal, Ilhan Sabancilar, Sobhi M. Gomha, Ahmed A. Elhenawy and Salama A. Ouf
Pharmaceuticals 2025, 18(10), 1533; https://doi.org/10.3390/ph18101533 - 12 Oct 2025
Viewed by 939
Abstract
Background/Objectives: This study aimed to synthesize a novel, high-molecular-weight acyclic heterocyclic compound, compound 5, via a one-pot reaction between Trichloroisocyanuric acid (TCCA) and ethanolamine, and evaluate its anticancer, antioxidant, and antifungal activities. Methods: Its complex tetrameric structure, assembled through N-N linkages, [...] Read more.
Background/Objectives: This study aimed to synthesize a novel, high-molecular-weight acyclic heterocyclic compound, compound 5, via a one-pot reaction between Trichloroisocyanuric acid (TCCA) and ethanolamine, and evaluate its anticancer, antioxidant, and antifungal activities. Methods: Its complex tetrameric structure, assembled through N-N linkages, was unequivocally confirmed by a full suite of spectroscopic techniques including IR, 1H & 13C NMR, 2D-NMR, and high-resolution mass spectrometry (LC/Q-TOF/MS). The MTT assay was used to assess the anticancer activity of compound 5 against four different human cancer cell lines. Results: The findings indicate that human colon (HT29) and ovarian (OVCAR3) cancer cells were sensitive to the treatment, whereas brain (glioblastoma) (T98G) cancer cells were resistant. The most pronounced cytotoxic effect was observed in pancreatic (MiaPaCa2) cancer cells. Notably, compound 5 exhibited potent antifungal properties, achieving 100% inhibition of the pathogenic water mould Saprolegnia parasitica zoospores at 100 µM after 10 min. Molecular docking studies corroborated the biological data, revealing a high binding affinity for key cancer and fungal targets (Thymidylate Synthase and CYP51), providing a strong mechanistic basis for its observed activities. Conclusions: These findings establish compound 5 as a promising dual-action agent with significant potential as both a targeted anticancer lead and an eco-friendly antifungal for applications in aquaculture. Full article
(This article belongs to the Special Issue Heterocyclic Chemistry in Modern Drug Development)
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42 pages, 31030 KB  
Article
Unlocking Therapeutic Potential of Novel Thieno-Oxazepine Hybrids as Multi-Target Inhibitors of AChE/BChE and Evaluation Against Alzheimer’s Disease: In Vivo, In Vitro, Histopathological, and Docking Studies
by Khulood H. Oudah, Mazin A. A. Najm, Triveena M. Ramsis, Maha A. Ebrahim, Nirvana A. Gohar, Karema Abu-Elfotuh, Ehsan Khedre Mohamed, Ahmed M. E. Hamdan, Amira M. Hamdan, Reema Almotairi, Shaimaa R. Abdelmohsen, Khaled Ragab Abdelhakim, Abdou Mohammed Ahmed Elsharkawy and Eman A. Fayed
Pharmaceuticals 2025, 18(8), 1214; https://doi.org/10.3390/ph18081214 - 17 Aug 2025
Viewed by 1073
Abstract
Background: Alzheimer’s disease (AD) is largely linked with oxidative stress, the accumulation of amyloid-β plaques, and hyperphosphorylated τ-protein aggregation. Alterations in dopaminergic and serotonergic neurotransmission have also been implicated in various AD-related symptoms. Methods: To explore new therapeutic agents, a [...] Read more.
Background: Alzheimer’s disease (AD) is largely linked with oxidative stress, the accumulation of amyloid-β plaques, and hyperphosphorylated τ-protein aggregation. Alterations in dopaminergic and serotonergic neurotransmission have also been implicated in various AD-related symptoms. Methods: To explore new therapeutic agents, a series of bicyclic and tricyclic thieno-oxazepine derivatives were synthesized as potential acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors. The resultant compounds were purified via HPLC and characterized using spectral analysis techniques. Histopathological examinations, other antioxidants, and anti-inflammatory biomarkers were evaluated, and in silico ADMET calculations were performed for synthetic hybrids. Molecular docking was utilized to validate the new drugs’ binding mechanisms. Results: The most powerful AChE inhibitors were 14 and 16, with respective values of IC50 equal to 0.39 and 0.76 µM. Derivative 15 demonstrated remarkable BChE-inhibitory efficacy, on par with tacrine, with IC50 values of 0.70 µM. Hybrids 13 and 15 showed greater selectivity towards BChE, despite substantial inhibition of AChE. Compounds 13 and 15 reduced escape latency and raised residence time, with almost equal activity to donepezil. Conclusions: According to these findings, the designed hybrids constitute multipotent lead compounds that could be used in the creation of novel anti-AD medications. Full article
(This article belongs to the Special Issue Heterocyclic Chemistry in Modern Drug Development)
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Review

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32 pages, 5257 KB  
Review
The Green and Effective Synthesis of Isoxazole-Based Molecules Under Ultrasonic Irradiation Approaches
by Mei-Tong Chen, Yao-Rong Li, Zhao-Qi Wang, Shan Jiang, Zan-Hui Jia and Da-Wei Zhang
Pharmaceuticals 2025, 18(8), 1179; https://doi.org/10.3390/ph18081179 - 10 Aug 2025
Viewed by 2578
Abstract
Isoxazole-based molecules constitute a crucial category of heterocyclic compounds with wide-ranging applications across pharmaceutical development, advanced materials, and pesticide synthesis. Traditional synthetic approaches for isoxazole derivatives frequently encounter challenges such as extended reaction periods, severe operating conditions, and reliance on toxic solvents. As [...] Read more.
Isoxazole-based molecules constitute a crucial category of heterocyclic compounds with wide-ranging applications across pharmaceutical development, advanced materials, and pesticide synthesis. Traditional synthetic approaches for isoxazole derivatives frequently encounter challenges such as extended reaction periods, severe operating conditions, and reliance on toxic solvents. As an eco-friendly alternative, sonochemistry has emerged as a promising approach for organic synthesis, offering enhanced reaction efficiency, reduced energy consumption, and improved yields. In this context, this review introduces the recent advancements in ultrasound-assisted strategies for the synthesis of isoxazole-scaffolds and their derivatives. Various methodologies are discussed, including multi-component reactions, catalytic systems, and solvent-free protocols. The integration of ultrasound not only accelerates reaction kinetics but also minimizes byproduct formation and enables the use of green solvents or catalysts. Key advantages such as shorter reaction durations, higher atom economy, and operational simplicity are emphasized. This work underscores the potential of sonochemical techniques to revolutionize isoxazole-based molecule synthesis, aligning with the principles of sustainable and green chemistry. Full article
(This article belongs to the Special Issue Heterocyclic Chemistry in Modern Drug Development)
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