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Nitrogen-Containing Heterocycles and Their Biological Applications
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Nitrogen-Containing Heterocycles and Their Biological 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: 25 September 2026 | Viewed by 1749

Special Issue Editor

Dr. Stella Manta

E-Mail Website
Guest Editor
Organic Chemistry Laboratory, School of Chemistry, Faculty of Sciences, Aristotle University of Thessaloniki (AUTH), 54124 Thessaloniki, Greece
Interests: nitrogen heterocycles; pyrrole analogues; quinoxaline analogues; nucleosides; glucosides; antiviral; anticancer; antioxidant

Special Issue Information

Dear Colleagues,

Nitrogen-containing heterocycles are an important class of compounds in organic and medicinal chemistry, and they are found in nature mainly as constituents of vitamins, hormones, antibiotics, and nucleic acids. They serve as significant building blocks for numerous pharmaceuticals; in fact, more than 75% of FDA-approved drugs bear nitrogen-containing heterocyclic moieties. Their diversity in structure and function derives from the nature of the nitrogen heteroatom, which allows them to mimic endogenous metabolites and natural products. The nitrogen atom’s ability to engage in various interactions such as hydrogen bonding, dipole–dipole, and π-stacking with biological targets is a key feature that enhances their therapeutic potential. N- Heterocycles exhibit a wide range of pharmacological activities, including anticancer, antimicrobial (antibacterial, antifungal, anti-tuberculosis), antiviral (anti-HIV, anti-CMV, anti-influenza), antidiabetic, and analgesic properties. Recent advancements highlight their potential in developing new therapies with reduced side effects, owing to their inherent structural diversity and adaptable nature. Some examples include pyrimidine derivatives as anticancer and antidiabetic agents, imidazole-based antifungals and anticancer drugs, and quinoline derivatives for antimalarial and antiproliferative purposes. This Special Issue focuses on nitrogen-containing heterocycles, highlighting the most recent developments in their synthesis and biological applications.

Dr. Stella Manta
Guest Editor

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Keywords

  • nitrogen-based heterocycles
  • synthesis
  • pharmaceuticals
  • biological activities

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Published Papers (2 papers)

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Research

50 pages, 7672 KB  
Article
Design and Multi-Level Biological Evaluation of Naphthyridine-Based Derivatives as Topoisomerase I/II-Targeted Anticancer Agents with Anti-Fowlpox Virus Activity Supported by In Silico Analysis
by Hagar S. El-Hema, Hadeer M. El Fekey, Adel A.-H. Abdel-Rahman, Alaa R. I. Morsy, Amina A. Radwan, Eman S. Nossier, Lama A. Alshabani, Asmaa Saleh, Modather F. Hussein and Mohamed A. Hawata
Int. J. Mol. Sci. 2026, 27(5), 2445; https://doi.org/10.3390/ijms27052445 - 6 Mar 2026
Cited by 2 | Viewed by 504
Abstract
Naphthyridine derivatives have emerged as privileged scaffolds with diverse pharmacological activities, particularly in anticancer and antiviral drug discovery. In this study, a series of naphthyridine-based derivatives (1–10b) was designed, synthesized, and structurally characterized using IR, 1H/13C [...] Read more.
Naphthyridine derivatives have emerged as privileged scaffolds with diverse pharmacological activities, particularly in anticancer and antiviral drug discovery. In this study, a series of naphthyridine-based derivatives (1–10b) was designed, synthesized, and structurally characterized using IR, 1H/13C NMR, and mass spectrometry, and evaluated as dual-function antiproliferative and anti-fowlpox virus agents supported by integrated computational analyses. The synthesized compounds were screened for in vitro antiproliferative activity against HeLa, HCT-116, and MCF-7 cancer cell lines, as well as normal WI-38 lung fibroblasts. Several derivatives exhibited potent cytotoxic activity with enhanced selectivity toward cancer cells. Compound 5b showed the highest activity against HeLa cells, compound 1 was most effective against HCT-116 cells, while compounds 7 and 8 displayed remarkable activity against MCF-7 cells, with compound 7 surpassing doxorubicin and compound 8 demonstrating excellent selectivity toward normal cells. Mechanistic investigations revealed that compounds 7 and 8 acted as dual topoisomerase I/IIβ inhibitors, inducing G2/M cell cycle arrest and intrinsic apoptosis associated with caspase-9 activation and downregulation of topoisomerase II protein expression. Selected derivatives were further evaluated for antiviral activity against fowlpox virus using in ovo and in vivo SPF embryonated chicken egg models, where compounds 2 and 9a exhibited the highest therapeutic indices, comparable to ribavirin, and compound 9a markedly suppressed viral replication and titers in vivo. ADMET profiling, molecular docking, molecular dynamics simulations, and DFT calculations supported the experimental findings and identified compound 10a as the most favorable theoretical candidate. Overall, this integrated experimental–computational approach establishes naphthyridine derivatives as a rationally designed multifunctional chemotype for simultaneous anticancer and antiviral drug development. Full article
(This article belongs to the Special Issue Nitrogen-Containing Heterocycles and Their Biological Applications)
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17 pages, 6533 KB  
Article
Design, Synthesis, Antiproliferative Potency and In Silico Studies of Novel Alkynyl Quinazolines as Potential EGFR Inhibitors
by Apostolia Gkoutzivelaki, Sotiria-Iro Triantopoulou, Lykourgos Chiniadis, Alexandros Komiotis, Charalampos Triantis, Dimitri Komiotis, Athanasios Papakyriakou, Harris Pratsinis and Stella Manta
Int. J. Mol. Sci. 2026, 27(4), 1738; https://doi.org/10.3390/ijms27041738 - 11 Feb 2026
Viewed by 740
Abstract
The epidermal growth factor receptor (EGFR) is a highly attractive and promising target for novel anticancer agents, particularly for non-small-cell lung cancer (NSCLC), due to its crucial role in regulating cell survival and proliferation. Despite the development of first-generation reversible inhibitors like Gefitinib [...] Read more.
The epidermal growth factor receptor (EGFR) is a highly attractive and promising target for novel anticancer agents, particularly for non-small-cell lung cancer (NSCLC), due to its crucial role in regulating cell survival and proliferation. Despite the development of first-generation reversible inhibitors like Gefitinib and Erlotinib, acquired resistance necessitated the discovery of highly potent irreversible inhibitors effective against drug-resistant mutants. Molecular docking calculations utilizing both EGFR conformations identified five top-ranked compounds (QN012, QN017, QN019, QN022, and QN023) proposed for synthesis and biological evaluation. These in silico studies predicted high inhibitory activity against the active and inactive state of EGFR. Herein, we report the design, synthesis and biological evaluation of novel 4-anilino quinazoline derivatives, bearing various alkynyl substituents at position 6, expected to bind to the hinge Met793 residue of EGFR. The effects of the derivatives on various cancer cell lines in terms of cytotoxic/cytostatic activity, interference with cell cycle phase distribution, and suppression of EGFR phosphorylation set the basis for the design of more potent derivatives. Full article
(This article belongs to the Special Issue Nitrogen-Containing Heterocycles and Their Biological Applications)
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