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Heterocyclic Compounds in Targeted Cancer Therapy: Advances in Medicinal Chemistry...
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Heterocyclic Compounds in Targeted Cancer Therapy: Advances in Medicinal Chemistry and Drug Development

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

Deadline for manuscript submissions: 31 July 2026 | Viewed by 2931

Special Issue Editors

Dr. Gabriele La Monica

E-Mail Website
Guest Editor
Department of Biological, Chemical and Pharmaceutical Sciences and Technologies (STEBICEF), University of Palermo, Viale delle Scienze, Ed. 17, I-90128 Palermo, Italy
Interests: medicinal chemistry; bioactive heterocyclic compounds; computer-aided drug design; targeted cancer therapy; molecular modeling; organic synthesis
Special Issues, Collections and Topics in MDPI journals
Dr. Annamaria Martorana

E-Mail Website
Guest Editor
Department of Biological, Chemical and Pharmaceutical Sciences and Technologies (STEBICEF), University of Palermo, Viale delle Scienze, Ed. 17, I-90128 Palermo, Italy
Interests: natural and synthetic bioactive small molecules; computer-aided drug design; covalent inhibition; vectorial chemistry; antibiotic and anticancer therapies
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Heterocyclic compounds represent a cornerstone of modern medicinal chemistry, forming the structural basis of a vast number of therapeutic agents already approved for clinical use. Their unique electronic and conformational properties enable selective interactions with biological targets, making them particularly valuable building blocks in the development of targeted cancer therapies. The continuous evolution of synthetic methodologies, computational approaches, and biological screening techniques has led to the discovery of novel heterocyclic derivatives with improved pharmacological profiles and reduced side effects.

By bringing together cutting-edge research in medicinal chemistry, computational drug discovery, and pharmacology, this Special Issue will provide a platform for discussing innovative strategies to develop next-generation anticancer agents.

This Special Issue of Pharmaceuticals will highlight recent advances in the design, synthesis, and application of heterocyclic compounds in targeted cancer therapy. We invite researchers in academia and industry to contribute their latest findings, fostering collaboration and knowledge exchange in this rapidly evolving field. We welcome original research articles and comprehensive reviews covering a broad range of topics in the anticancer drug discovery field, including, but not limited to, rational drug design, structure–activity relationship (SAR) studies, computational modeling and in silico screening, innovative synthetic strategies, and evaluations of the bioactivity of novel heterocyclic derivatives. Contributions focusing on green and sustainable approaches to heterocyclic synthesis, natural product-derived heterocycles, and the elucidation of the molecular mechanisms underlying their anticancer activity are also encouraged.

Dr. Gabriele La Monica
Dr. Annamaria Martorana
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 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. 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

  • heterocyclic compounds
  • targeted cancer therapy
  • medicinal chemistry
  • structure–activity relationship (SAR)
  • computational drug design
  • small-molecule therapeutics
  • synthetic methodologies
  • bioactive heterocycles
  • green chemistry in drug discovery
  • in silico screening

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Published Papers (2 papers)

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Research

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27 pages, 5252 KB  
Article
Hydrazonylthiazole Derivatives as Dual EGFR and ALR2 Inhibitors: Design, Synthesis, and Comprehensive In Vitro and In Silico Evaluation for Potential Anticancer Activity
by Belgin Sever, Cüneyt Türkeş, Yeliz Demir, Khaled M. Elamin, Wadah Osman, Kübra Oral, Selenay Akıncı Genç, Zerrin Cantürk, Takuya Masunaga, Naoki Kishimoto, Shogo Misumi, Masami Otsuka, Mikako Fujita and Halilibrahim Ciftci
Pharmaceuticals 2026, 19(1), 50; https://doi.org/10.3390/ph19010050 - 25 Dec 2025
Cited by 2 | Viewed by 871
Abstract
Background/Objectives: Signaling imbalances involving epidermal growth factor receptor (EGFR) and aldose reductase (ALR2) are frequently associated with the biology of several solid tumors, including non-small-cell lung cancer (NSCLC) and breast cancer. This work sought to prepare and investigate a small set of [...] Read more.
Background/Objectives: Signaling imbalances involving epidermal growth factor receptor (EGFR) and aldose reductase (ALR2) are frequently associated with the biology of several solid tumors, including non-small-cell lung cancer (NSCLC) and breast cancer. This work sought to prepare and investigate a small set of hydrazonylthiazole derivatives as potential modulators of both targets with relevance to cancer therapy. Methods: Thirteen compounds (1–13) were synthesized and examined for their effects on A549 (NSCLC), MCF-7 (breast cancer), and Jurkat leukemia cells, together with peripheral blood mononuclear cells (PBMCs) to determine selectivity. The most active molecules were further analyzed through apoptosis studies, EGFR and ALR2 inhibition assays, docking calculations, and 200 ns molecular dynamics (MD) simulations. SwissADME was used to estimate pharmacokinetic and drug-likeness features. Results: Among all derivatives, compound 13, prepared here for the first time, showed the strongest activity on A549 and MCF-7 cells (IC50: 1.33 ± 0.41 µM; 1.74 ± 0.38 µM) and displayed a very high selectivity index (SI = 138.9). It also triggered apoptosis in A549 cells and reduced EGFR activity by 74% at 10 µM. In contrast, compound 5 acted as the most efficient ALR2 blocker (KI = 0.08 ± 0.01 µM). MD simulations showed that both compounds maintained stable contact patterns with essential residues in the EGFR and ALR2 binding pockets. SwissADME analysis suggested suitable oral absorption and drug-likeness for both molecules. Conclusions: Compound 13 behaves as a selective EGFR-directed agent capable of inducing apoptotic cell death in NSCLC, while compound 5 shows strong affinity toward ALR2. These outcomes indicate that both structures may serve as useful starting points for further development of small molecules acting on EGFR- and ALR2-related pathways. Full article
(This article belongs to the Special Issue Heterocyclic Compounds in Targeted Cancer Therapy: Advances in Medicinal Chemistry and Drug Development)
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Review

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58 pages, 11947 KB  
Review
Insight into the Anticancer Potential of Imidazole-Based Derivatives Targeting Receptor Tyrosine Kinases
by Sami A. Al-Hussain, Dina H. Dawood, Thoraya A. Farghaly, Alaa M. Abu Alnjaa and Magdi E. A. Zaki
Pharmaceuticals 2025, 18(12), 1839; https://doi.org/10.3390/ph18121839 - 2 Dec 2025
Cited by 1 | Viewed by 1428
Abstract
Kinases, which make up 20% of the druggable genome, are thought to be essential signaling enzymes. Protein phosphorylation is induced by protein kinases. Proliferation, the cell cycle, apoptosis, motility, growth, differentiation, and other biological processes are all regulated by kinases. Their dysregulation disrupts [...] Read more.
Kinases, which make up 20% of the druggable genome, are thought to be essential signaling enzymes. Protein phosphorylation is induced by protein kinases. Proliferation, the cell cycle, apoptosis, motility, growth, differentiation, and other biological processes are all regulated by kinases. Their dysregulation disrupts several cellular functions, leading to a variety of illnesses, the most important of which is cancer. As a result, kinases are thought to be crucial targets in a number of malignancies and other diseases. Researchers from all over the world are hard at work developing inhibitors using various chemical structures. The scaffolds of imidazole and benzimidazole provide a versatile structure for a variety of physiologically active substances. Moreover, they serve as specialized scaffolding for the creation of target-specific pharmaceuticals to address various diseases. This article seeks to illustrate the application of imidazole and benzimidazole frameworks in the formulation of inhibitors that target various tyrosine kinases, including fibroblast growth factor receptors (FGFRs), c-Met kinase, epidermal growth factor receptors (EGFRs), vascular endothelial growth factor receptors (VEGFRs), and FMS-like tyrosine kinase 3 (FLT3), from 2020 to the present. The major structure–activity correlations (SARs) of imidazole and benzimidazole derivatives were examined, and, also, a docking study highlighted the varied interactions occurring inside the active site of tyrosine protein kinases. The objective of this effort is to consolidate the fundamental structural information necessary for the synthesis of imidazole- or benzimidazole-based tyrosine kinase inhibitors with enhanced efficacy. Full article
(This article belongs to the Special Issue Heterocyclic Compounds in Targeted Cancer Therapy: Advances in Medicinal Chemistry and Drug Development)
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