Pharmaceutical Applications of Heterocyclic Compounds

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Guest Editor
Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Institut CARMeN UMR 6064, F-76000 Rouen, France
Interests: chemistry of heterocyclic compounds; microwave-assisted chemistry; sustainable methodologies; green chemistry applied to bioactive compounds: kinase inhibitors; Alzheimer's disease; Down syndrome; cancer
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Special Issue Information

Dear Colleagues,

Heterocycles play a central role in organic chemistry and, more importantly, serve as preferred scaffolds in pharmaceutical research. Their unique ability to modulate biological activity explains why the majority of approved drugs contain at least one heterocyclic unit. Beyond therapeutic applications, these structures are also the basis for numerous applications in biology, materials science, optics, and electronics.

Despite extensive historical research, the discovery of novel heterocyclic structures remains difficult. However, the constant need for drugs with innovative mechanisms of action makes expanding the accessible chemical space more crucial than ever. Due to their structural diversity and adaptability, heterocycles continue to play a key role in the development of next-generation therapeutic agents.

Even as research increasingly targets specialized and complex applications, advances in fundamental synthesis methods remain essential. Innovative strategies for heterocycle construction not only expand molecular diversity and complexity but also support the principles of sustainable chemistry, reducing the environmental impact of chemical production while enabling the discovery of new bioactive molecules.

Call for Contributions:

This Special Issue invites scientists to submit original communications and papers that describe recent advances in the use of heterocycles in medicinal chemistry and pharmaceutical applications. Our goal is to highlight new approaches and discoveries in the field and explore their potential impacts on future therapeutic applications. Reviews reporting on the relevance of heterocyclic compounds in the pharmaceutical field are also welcome.

Prof. Dr. Thierry Besson
Guest Editor

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Keywords

  • medicinal chemistry
  • bioactive heterocyclic compounds
  • chemical space
  • chemical tools
  • innovative and sustainable synthetic routes
  • molecular modelling studies
  • pharmacological properties
  • prodrug design and development
  • in vitro and in vivo studies

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Published Papers (3 papers)

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Research

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23 pages, 6651 KB  
Article
An Integrated In Vitro and In Silico Approach Demonstrates Promising Anticancer Potential of Novel Cyclopenta[d]pyrimidine Derivatives
by Valmik Sopan Aware, Shreya Rajesh Rao, Sanjay Pundalik Khairnar, Arati Prabhu, Hetal Abhay Shah and Sonal M. Manohar
Sci. Pharm. 2026, 94(2), 33; https://doi.org/10.3390/scipharm94020033 - 29 Apr 2026
Viewed by 325
Abstract
Background: Cancer is a leading cause of mortality worldwide. Discovery of small molecules as anticancer agents is an active area of research, as these molecules possess the remarkable ability to interact with specific targets within cancer cells. Objectives: In vitro anticancer activity of [...] Read more.
Background: Cancer is a leading cause of mortality worldwide. Discovery of small molecules as anticancer agents is an active area of research, as these molecules possess the remarkable ability to interact with specific targets within cancer cells. Objectives: In vitro anticancer activity of six hit derivatives from a series of 2-phenyl-substituted 4-amino–6, 7-dihydro-5H-cyclopenta[d]pyrimidines was tested against human cancer cell lines, viz., A549 (human lung cancer) and A431 (human skin cancer). Methods: Cytotoxicity was evaluated for six hits by the standard MTT assay. Further, their effect on clonogenic potential and cell cycle was tested using colony forming assay and flow cytometric analysis, respectively. Apoptosis-inducing potential was confirmed using Caspase-3/7 Glo assay and detection of cleaved caspase-3 by immunofluorescence. The effect on cell migration was tested using a wound healing assay. Target analysis, Molecular docking and ADMET simulations were performed to identify molecular targets, interactions and assess pharmacokinetic profiles. Results: Specific derivatives showed good to moderate cytotoxicity against A549 and A431 (with average IC50 in the range of ~30 µM), and these hits led to apoptosis and G1 arrest in these cell lines, respectively. Furthermore, identified hits inhibited cell migration in A549 cells. Computational consensus target analysis identified EGFR and CDK2 as high-confidence targets. Docking studies indicated favorable interactions and stability, whereas the ADMET analysis confirmed the drug-likeness and optimal pharmacokinetic and safety profiles of the small molecules. Conclusions: Our current study demonstrates the anticancer potential of novel pyrimidine derivatives. We envisage the use of these small molecules as promising anticancer agents, particularly in skin and non-small cell lung cancer. Full article
(This article belongs to the Special Issue Pharmaceutical Applications of Heterocyclic Compounds)
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15 pages, 497 KB  
Article
Synthesis, Antimicrobial and Antiproliferative Activity of 1-Trifluoromethylphenyl-3-(4-arylthiazol-2-yl)thioureas
by Sreenivas Avula, Satish Koppireddi, Micky D. Tortorella and Cleopatra Neagoie
Sci. Pharm. 2026, 94(1), 11; https://doi.org/10.3390/scipharm94010011 - 19 Jan 2026
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Abstract
This study reports the exclusive and rapid synthesis of twenty-four derivatives of 1-((mono/bis)trifluoromethyl)phenyl-3-(4-arylthiazol-2-yl)thioureas (series 7, 9 and 11), along with their antimicrobial activities against Candida albicans, Mycobacterium smegmatis and seven additional bacterial strains. The anticancer potential of these compounds was [...] Read more.
This study reports the exclusive and rapid synthesis of twenty-four derivatives of 1-((mono/bis)trifluoromethyl)phenyl-3-(4-arylthiazol-2-yl)thioureas (series 7, 9 and 11), along with their antimicrobial activities against Candida albicans, Mycobacterium smegmatis and seven additional bacterial strains. The anticancer potential of these compounds was evaluated against various human cancer cell lines, including A549 (lung adenocarcinoma), HeLa (cervical carcinoma), IMR32 (neuroblastoma), MCF-7 (breast adenocarcinoma), HCT116 (colon cancer) and DU145 (prostate cancer). Among these, 1-(3,5-bistrifluoromethylphenyl)-3-(thiazol-2-yl)thiourea (7i) and 1-(4-trifluoromethylphenyl)-3-(4-(3-chlorophenyl)thiazol-2-yl)thiourea (11h) demonstrated significant antimicrobial activity against M. luteus, S. aureus, S. aureus 1 and C. albicans. Additionally, 1-(4-(3-chlorophenyl)thiazol-2-yl)-3-(3-trifluoromethylphenyl)thiourea (9g) and 1-(4-trifluoromethylphenyl)-3-(4-(2-fluorophenyl)thiazol-2-yl)thiourea (11g) showed activity against Mycobacterium smegmatis. The bioassay tests indicated that many of the thiourea derivatives exhibited moderate activity against the A549, HeLa, MCF-7 and HCT116 cancer cell lines. Full article
(This article belongs to the Special Issue Pharmaceutical Applications of Heterocyclic Compounds)
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Review

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15 pages, 3334 KB  
Review
Mucuna pruriens: A Dietary Supplement with Balancing Properties That Can Limit Neurological Disorders and Associated Depressive States
by Malika Mekhalfi and Sabine Berteina-Raboin
Sci. Pharm. 2026, 94(1), 16; https://doi.org/10.3390/scipharm94010016 - 11 Feb 2026
Cited by 2 | Viewed by 5240
Abstract
Mucuna pruriens (M. pruriens) is a legume that attracts researchers for its benefits and has been used for centuries in Ayurvedic medicine. While its effectiveness has long been recognized, in-depth studies have shown that its activity is mainly due to its [...] Read more.
Mucuna pruriens (M. pruriens) is a legume that attracts researchers for its benefits and has been used for centuries in Ayurvedic medicine. While its effectiveness has long been recognized, in-depth studies have shown that its activity is mainly due to its high levodopa (L-Dopa) content, but not exclusively. It also contains other structures that can improve its effectiveness and reduce the side effects encountered when using synthetic L-Dopa. Similarly, other molecules that selectively inhibit certain enzymes are present. Various methods of varying effectiveness have been used to extract the active ingredients, and recently, progress has been made in extraction methods. Clinical studies already exist demonstrating its therapeutic benefits, similar to those of synthetic L-Dopa, for several conditions, and showing the limitations of certain side effects such as dyskinesias. Further studies and clinical trials are still needed, but this plant could be a very good alternative in countries that do not have or no longer have access to certain drugs. This legume can be grown without difficulty in these countries, as it has the advantage of being resistant to drastic climatic conditions. Full article
(This article belongs to the Special Issue Pharmaceutical Applications of Heterocyclic Compounds)
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