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Focus on Heterocyclic Compounds and Their Various Applications
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Focus on Heterocyclic Compounds and Their Various Applications

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Biochemistry".

Deadline for manuscript submissions: 30 November 2026 | Viewed by 1313

Special Issue Editor

Dr. Georgia Zissimou

E-Mail Website
Guest Editor
Department of Chemistry, University of Cyprus, P.O. Box 20537, Nicosia 1678, Cyprus
Interests: conjugated; redox active polyazaacenes; radicals; high-spin systems; zwitterions; material and medicinal sciences; optical, electrochemical, theoretical (computational) and other methods

Special Issue Information

Dear Colleagues,

Heterocyclic compounds, with their distinctive ring structures containing at least one heteroatom, are the heart of countless pharmaceuticals, natural products, and functional materials. Their unique electronic and structural properties make them invaluable in both medicinal chemistry and materials science, where they serve as key building blocks and active sites. This Special Issue, "Focus on Heterocyclic Compounds and Their Various Applications", aims to showcase the latest cutting-edge research and comprehensive reviews on the synthesis, characterization, and application of these versatile molecules. We invite contributions on a broad array of topics, including novel synthetic methods, mechanistic studies of heterocyclic reactions, and the discovery and exploration of new biological and material properties. Our goal is to provide a comprehensive snapshot of the field, demonstrating how innovation in heterocyclic chemistry continues to drive progress across various scientific disciplines.

Dr. Georgia Zissimou
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 250 words) can be sent to the Editorial Office for assessment.

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • heterocyclic compounds
  • heterocyclic organic synthesis
  • medicinal heterocycles
  • bioactive heterocycles
  • heterocycles in materials sciences

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Published Papers (2 papers)

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Research

14 pages, 2594 KB  
Article
Structure and Aromaticity of Si3–Si7 Analogues of Fully Conjugated C3–C7 Aromatic Carbocycles
by Bagrat A. Shainyan
Int. J. Mol. Sci. 2026, 27(7), 3333; https://doi.org/10.3390/ijms27073333 - 7 Apr 2026
Viewed by 353
Abstract
The persilylated Si3–Si7 analogues of the C3–C7 aromatic molecules and ions with all hydrogen or all fluorine atoms at silicon have been calculated at high levels of theory, up to MP2/aug-cc-pVTZ for all species and CCSD/6-311++G** for [...] Read more.
The persilylated Si3–Si7 analogues of the C3–C7 aromatic molecules and ions with all hydrogen or all fluorine atoms at silicon have been calculated at high levels of theory, up to MP2/aug-cc-pVTZ for all species and CCSD/6-311++G** for Si3 and Si4 species, both in the gas phase and in a polar solvent (water). The aromaticity of the calculated species was estimated using structural, energetic, and NMR criteria. (SiF)3+ cations are more aromatic than (SiH)3+ by the NICS (nuclear-independent chemoical shift) but less aromatic by the ASE (aromatic stabilization energy) criterion. Dications (SiX)42+ are planar (X = H) or slightly puckered (X = F); the ASE decreases by 4–5 kcal/mol upon going from gas to solution, or from X = H to X = F. Dianions (SiX)42−are nonplanar and antiaromatic. The ASE for the slightly distorted-from-planarity anion Si5H5− is ~53 kcal/mol, vs. 85 kcal/mol for its carbon analogue. The structure of Si6X6 molecules strongly depends on the level of calculations. The NICS and ASE values have been calculated for planar Si6H6 and (SiH)7+ but not for strongly distorted Si6F6 and (SiF)7+ species. Full article
(This article belongs to the Special Issue Focus on Heterocyclic Compounds and Their Various Applications)
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25 pages, 4314 KB  
Article
In Vitro Anticancer Activity and In Silico Target Profiling of 5-(Piperazin-1-ylsulfonyl)-1,3-oxazole-4-carbonitriles
by Oleksandr O. Severin, Denys Bondar, Olga Bragina, Nandish M. Nagappa, Janari Olev, Volodymyr S. Brovarets, Ivan V. Semenyuta and Yevgen Karpichev
Int. J. Mol. Sci. 2026, 27(4), 1936; https://doi.org/10.3390/ijms27041936 - 18 Feb 2026
Viewed by 602
Abstract
Sulfonylated 5-piperazine-substituted 1,3-oxazole-4-carbonitriles were synthesized and evaluated for in vitro anticancer activity. Cytotoxicity was assessed in hepatocellular (HepG2, Huh7), breast (MCF-7, MDA-MB-231), cervical (HeLa), melanoma (M21), and neuroblastoma (Kelly, SH-SY5Y) cell lines, with HEK293 cells used as a non-malignant control. Compounds 7a, [...] Read more.
Sulfonylated 5-piperazine-substituted 1,3-oxazole-4-carbonitriles were synthesized and evaluated for in vitro anticancer activity. Cytotoxicity was assessed in hepatocellular (HepG2, Huh7), breast (MCF-7, MDA-MB-231), cervical (HeLa), melanoma (M21), and neuroblastoma (Kelly, SH-SY5Y) cell lines, with HEK293 cells used as a non-malignant control. Compounds 7a, 7b, and 8aa emerged as lead structures. Notably, compound 7b showed the highest activity in Kelly neuroblastoma cells (IC50 = 1.3 µM) while exhibiting low cytotoxicity toward HEK293 cells (IC50 > 10 µM), indicating an improved selectivity profile relative to doxorubicin. In silico molecular docking suggested favorable interactions of the lead compounds with several cancer-associated proteins, with the highest predicted affinity observed for Aurora A kinase, along with additional predicted interactions with cyclin-dependent kinases. Predicted ADMET properties of compounds 7a, 7b, and 8aa compared favorably with doxorubicin, although the lead compounds were not readily biodegradable under OECD 301D conditions. Overall, these findings identify oxazole-4-carbonitriles as promising anticancer candidates with a putative kinase-directed mechanism of action. Full article
(This article belongs to the Special Issue Focus on Heterocyclic Compounds and Their Various Applications)
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