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Chemistry and Health: Nitrogen Heterocycle Chemistry and Medicinal Chemistry, 2nd...
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Chemistry and Health: Nitrogen Heterocycle Chemistry and Medicinal Chemistry, 2nd Edition

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

Deadline for manuscript submissions: 31 December 2025 | Viewed by 1550

Special Issue Editor

Dr. Costel Moldoveanu

E-Mail Website1 Website2
Guest Editor
Chemistry Department, Alexandru Ioan Cuza University of Iasi, 700506 Iasi, Romania
Interests: diazoles; medicinal chemistry; anticancer; antituberculosis; ultrasounds; microwave; organic synthesis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Heterocyclic compounds are such an important class of organic compounds that they have their own nomenclature and numbering system. The importance of these compounds derives from the fact that most heterocyclic compounds have biological activity. In fact, nucleic acids, which are the basis for the transmission of genetic information, are natural macromolecular compounds. The monomers from which these macromolecular compounds are derived have a nitrogenous base in their composition. Five heterocyclic compounds derived from purine (adenine and guanine) and pyrimidine (cytosine, thymine, and uracil) are known as nitrogenous bases.

The pharmaceutical industry and modern medicinal science have put a lot of effort into combating two aggressive life-threatening diseases: cancer and tuberculosis (TB). Both diseases are leading causes of death worldwide, with millions of people dying every year; the incidence of both are continually increasing, and the treatments become more and more complicated and sophisticated. Cancer chemotherapy is complex, expensive, and often rather inefficient, because of the large variety of neoplasm types, high toxicity levels, non-specificity of drugs, and the emergence of drug resistance and multidrug-resistance (MDR). On the other hand, because of the Mycobacterium tuberculosis (Mtb) versatility, the treatment against TB has become a challenging and difficult task, and the situation has become even worse because of the phenomena of drug resistance, MDR, extensively drug-resistant (XDR), association of TB with AIDS, etc. It is well known from the literature that imidazole (and its benzo-derivative benzimidazole) and pyridine (and its benzoderivative quinoline) derivatives are core scaffolds widely present in many classes of drugs (of natural or synthetic origin), displaying a large variety of interesting biological activities (antimicrobials, antifungus, anti-inflammatory, antihypertensive, antineuropathic, antihistaminic, etc. Anticancer and anti-TB are also included).

The aim of this Special Issue is to provide a platform to present the latest developments in the synthesis of biological active heterocycle derivatives, especially (but not only) those with anticancer, anti-tuberculosis, and antimicrobial properties.

Prof. Dr. Costel Moldoveanu
Guest Editor

Manuscript Submission Information

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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

  • heterocycles
  • azines
  • azoles
  • anticancer
  • anti-tuberculosis
  • antimicrobial
  • growth factors

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Related Special Issue

Published Papers (3 papers)

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Research

21 pages, 2019 KiB  
Article
New 4-(Morpholin-4-Yl)-3-Nitrobenzhydrazide Based Scaffold: Synthesis, Structural Insights, and Biological Evaluation
by Michał Janowski, Sara Janowska, Sylwia Andrzejczuk, Urszula Kosikowska, Radomir Jasiński, Barbara Mirosław, Marcin Feldo, Monika Wujec and Oleg M. Demchuk
Molecules 2025, 30(16), 3343; https://doi.org/10.3390/molecules30163343 - 11 Aug 2025
Viewed by 269
Abstract
The search for new antimicrobial agents is one of the major challenges in contemporary medicinal chemistry due to the global issue of increasing drug resistance. In our efforts to identify chemical structures with antibiotic activity that differ from commonly used antibiotics, we focused [...] Read more.
The search for new antimicrobial agents is one of the major challenges in contemporary medicinal chemistry due to the global issue of increasing drug resistance. In our efforts to identify chemical structures with antibiotic activity that differ from commonly used antibiotics, we focused our research on (thio)semicarbazides and hydrazones. Guided by literature reports, we designed and synthesized a series of novel semicarbazides, thiosemicarbazides, and hydrazones based on the structure of 4-(morpholino-4-yl)-3-nitrobenzohydrazide. The obtained derivatives were subsequently evaluated in in vitro assays for their activity against reference strains of Gram-positive and Gram-negative bacteria. Among the studied groups of compounds, the semicarbazide derivatives exhibited the highest activity. The most active compound identified in the study was a semicarbazide containing a 4-bromophenyl moiety. This compound showed antibacterial potential against Enterococcus faecalis, with a MIC value of 3.91 µg/mL. Among the thiosemicarbazides, the most active compound contained a 4-trifluoromethylphenyl group, with MIC values against Gram-positive bacterial strains (excluding Staphylococcus aureus) ranging from 31.25 to 62.5 µg/mL. None of the tested hydrazones exhibited antimicrobial activity against the examined bacteria. Additionally, the structures of the new compounds were confirmed by single-crystal X-ray analysis, which enabled the investigation of their properties using advanced quantum chemical calculations. Full article
(This article belongs to the Special Issue Chemistry and Health: Nitrogen Heterocycle Chemistry and Medicinal Chemistry, 2nd Edition)
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22 pages, 1479 KiB  
Article
Synthesis and Biological Evaluation of β-Phenylalanine Derivatives Containing Sulphonamide and Azole Moieties as Antiproliferative Candidates in Lung Cancer Models
by Vytautas Mickevičius, Kazimieras Anusevičius, Birutė Sapijanskaitė-Banevič, Ilona Jonuškienė, Linas Kapočius, Birutė Grybaitė, Ramunė Grigalevičiūtė and Povilas Kavaliauskas
Molecules 2025, 30(15), 3303; https://doi.org/10.3390/molecules30153303 - 7 Aug 2025
Viewed by 353
Abstract
In this study, a series of novel β-phenylalanine derivatives were synthesised and evaluated for their anticancer activity. The 3-(4-methylbenzene-1-sulfonamido)-3-phenylpropanoic acid (2) was prepared using β-phenylalanine as a core scaffold. The β-amino acid derivative 2 was converted to the [...] Read more.
In this study, a series of novel β-phenylalanine derivatives were synthesised and evaluated for their anticancer activity. The 3-(4-methylbenzene-1-sulfonamido)-3-phenylpropanoic acid (2) was prepared using β-phenylalanine as a core scaffold. The β-amino acid derivative 2 was converted to the corresponding hydrazide 4, which enabled the development of structurally diverse heterocyclic derivatives including pyrrole 5, pyrazole 6, thiadiazole 8, oxadiazole 11, triazoles 9 and 12 with Schiff base analogues 13 and series1,2,4-triazolo [3,4-b][1,3,4]thiadiazines 14. These modifications were designed to enhance chemical stability, solubility, and biological activity. All compounds were initially screened for cytotoxicity against the A549 human lung adenocarcinoma cell line, identifying N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide (5) and (E)-N-{2-[4-[(4-chlorobenzylidene)amino]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-1-phenylethyl}-4-methylbenzenesulfonamide (13b) as the most active. The two lead candidates were further evaluated in H69 and H69AR small cell lung cancer lines to assess activity in drug-sensitive and multidrug-resistant models. Schiff base 13b containing a 4-chlorophenyl moiety, retained potent antiproliferative activity in both H69 and H69AR cells, comparable to cisplatin, while compound 5 lost efficacy in the resistant phenotype. These findings suggest Schiff base derivative 13b may overcome drug resistance mechanisms, a limitation commonly encountered with standard chemotherapeutics such as doxorubicin. These results demonstrate the potential role of β-phenylalanine derivatives, azole-containing sulphonamides, as promising scaffolds for the development of novel anticancer agents, particularly in the context of lung cancer and drug-resistant tumours. Full article
(This article belongs to the Special Issue Chemistry and Health: Nitrogen Heterocycle Chemistry and Medicinal Chemistry, 2nd Edition)
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22 pages, 3355 KiB  
Article
Design, Docking Analysis, and Structure–Activity Relationship of Ferrocene-Modified Tyrosine Kinase Inhibitors: Insights into BCR-ABL Interactions
by Irena Philipova, Mariyana Atanasova, Rositsa Mihaylova, Asine Dailova-Barzeva, Stefan M. Ivanov, Rumyana L. Simeonova and Georgi Stavrakov
Molecules 2025, 30(15), 3101; https://doi.org/10.3390/molecules30153101 - 24 Jul 2025
Viewed by 540
Abstract
Ferrocene (Fc), a redox-active organometallic scaffold, has attracted significant attention in medicinal chemistry due to its favorable physicochemical and pharmacological properties. The present study explores the therapeutic potential of novel Fc-functionalized analogues of imatinib and nilotinib, aimed at targeting BCR-ABL1+ chronic myeloid leukemia [...] Read more.
Ferrocene (Fc), a redox-active organometallic scaffold, has attracted significant attention in medicinal chemistry due to its favorable physicochemical and pharmacological properties. The present study explores the therapeutic potential of novel Fc-functionalized analogues of imatinib and nilotinib, aimed at targeting BCR-ABL1+ chronic myeloid leukemia (CML) cells. A series of Fc-based derivatives (compounds 6, 9, 14, and 18) were synthesized by systematically substituting key pharmacophoric regions of the parent tyrosine kinase inhibitors with Fc units. The antiproliferative activity of these compounds was evaluated against four BCR-ABL1-positive leukemia cell lines (K-562, BV-173, AR-230, and LAMA-84), with imatinib serving as a reference drug. Biological assays revealed distinct structure–activity relationships. Compounds 6 and 9 demonstrated superior activity against the K-562 cell line, while compounds 14 and 18 exhibited enhanced potency and higher ligand efficiencies (LEs) against BV-173 and AR-230 cells compared to imatinib. Selectivity assays further indicated favorable toxicity profiles of compounds 9 and 14 toward malignant versus non-malignant cells. Molecular docking studies supported these findings, showing that Fc substitution alters binding interactions within the c-Abl kinase ATP-binding site while retaining key stabilizing contacts. Computationally predicted LEs showed strong correlation with experimental data, especially for K-562 and LAMA-84 cells, confirming the kinase as a relevant target. Full article
(This article belongs to the Special Issue Chemistry and Health: Nitrogen Heterocycle Chemistry and Medicinal Chemistry, 2nd Edition)
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