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The Anticancer Drugs: A New Perspective
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The Anticancer Drugs: A New Perspective

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

Deadline for manuscript submissions: 30 April 2026 | Viewed by 9418

Special Issue Editors

Dr. Tânia S. Morais

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Guest Editor
Centro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal
Interests: organometallic/inorganic chemistry; peptide chemistry; metal-peptide conjugates; interaction studies with biomolecules; anti-cancer drug design and development; drug delivery; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals
Dr. Nuno Xavier

E-Mail Website
Guest Editor
Research Institute for Medicines (iMed.ULisboa), Faculty of Pharmacy, Universidade de Lisboa, Lisboa, Portugal
Interests: organic chemistry; medicinal chemistry; carbohydrate and nucleos(t)ide chemistry; bioactive molecules; enzyme inhibitors; anticancer agents; antimicrobial agents; anti-Alzheimer’s agents
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Cancer is a serious issue that poses a significant threat to human health. In recent years, we have witnessed continuous progress in the development of anticancer drugs. Novel agents, ranging from small molecules to engineered antibodies and immune modulators, have been approved for use in cancer treatment. In addition, the toxic effects on normal, healthy cells could be minimized by developing drugs that specifically target cancer cells.

This Special Issue, entitled “The Anticancer Drugs: A New Perspective”, will present research that identifies and evaluates novel anticancer drugs and biological targets, and explores therapeutic approaches to the development of anticancer drugs. We therefore invite researchers working in this field to contribute original research articles and review articles.

Dr. Tânia S. Morais
Dr. Nuno Xavier
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. 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

  • anticancer therapy
  • targeted therapy
  • drug design
  • drug discovery
  • drug synthesis
  • nanotechnology

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Published Papers (5 papers)

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Research

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14 pages, 5901 KB  
Article
A Novel Pyrazole Pyrimidine Derivative MBP346 Induces Cell Death via ROS-Mediated Mitochondrial Damage in Human Head and Neck Squamous Cell Carcinoma
by Chunsheng Hu, Pengcheng Xu, Juan Hu, Bo Fang, Jiangping Meng and Yan Tang
Molecules 2026, 31(4), 688; https://doi.org/10.3390/molecules31040688 - 17 Feb 2026
Viewed by 459
Abstract
Background: Head and neck squamous cell carcinoma (HNSCC) represents almost 95% of head and neck cancer cases and ranks as the sixth most prevalent malignant tumor globally. Several treatment strategies, such as surgery, radiation, and chemotherapy, are implemented to boost the outcomes [...] Read more.
Background: Head and neck squamous cell carcinoma (HNSCC) represents almost 95% of head and neck cancer cases and ranks as the sixth most prevalent malignant tumor globally. Several treatment strategies, such as surgery, radiation, and chemotherapy, are implemented to boost the outcomes for patients with HNSCC. However, the overall survival rate for patients with HNSCC has remained poor. MBP346 is a novel pyrazole pyrimidine compound that is cytotoxic to HNSCC cells. Therefore, this study aims to investigate its effect on HNSCC and to explore its possible molecular mechanism. Methods: Cell viability of HNSCC (Cal33 and Scc15) cells and normal NOK cells treated with MBP346 was determined by Methylthiazolyldiphenyl-tetrazolium bromide (MTT) assay. Colony formation assay and Edu assay were used to detect cell proliferation. Cell cycle and apoptosis were analyzed by flow cytometry. Western blot was used for detecting cell cycle-related and cell apoptotic-related proteins. Immunofluorescence assay was performed to analyze the effect of MBP346 on reactive oxygen species (ROS) and mitochondrial membrane potential (MMP). Results: MBP346 significantly inhibited the proliferation of Cal33 and Scc15 cells, with half inhibitory concentrations of 1.56 ± 0.13 μmol·L−1 and 4.41 ± 0.28 μmol·L−1, respectively. The cell cycle-related proteins CyclinD1, CyclinA2, and CDK2 were downregulated, and P21 was upregulated in Cal33 and Scc15 cells treated with MBP346, which blocked the cell cycle in the S phase. MBP346 induced cell apoptosis in Cal33 and Scc15 cells by inducing ROS production. In addition, the elevated ROS decreased MMP to accelerate apoptosis. N-acetylcysteine (NAC), an ROS inhibitor, suppressed MBP346-induced cell apoptosis. Conclusions: MBP346 may serve as a therapeutic agent in HNSCC by inducing cell death. It achieves this by halting cell proliferation through cell cycle arrest and enhancing apoptosis due to increased ROS, which results in mitochondrial dysfunction. Full article
(This article belongs to the Special Issue The Anticancer Drugs: A New Perspective)
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22 pages, 2851 KB  
Article
Anticancer Potential of Thieno[2,3-d]pyrimidine Derivatives in Oral Carcinoma Models
by Ivan Iliev, Aleksandrina Nesheva, Anelia Mavrova, Denitsa Yancheva, Aneliya Kostadinova, Severina Semkova, Albena Momchilova, Iana Tsoneva, Galya Staneva and Biliana Nikolova
Molecules 2026, 31(3), 397; https://doi.org/10.3390/molecules31030397 - 23 Jan 2026
Viewed by 690
Abstract
Oral squamous cell carcinoma (OSCC) remains a major therapeutic challenge due to aggressive progression, high recurrence, and limited selectivity of current treatments. In this study, a series of seven 4-amino-2-substituted tetrahydrobenzothieno[2,3-d]pyrimidines were evaluated for their cytotoxic, antiproliferative, and mechanistic effects against oral cancer [...] Read more.
Oral squamous cell carcinoma (OSCC) remains a major therapeutic challenge due to aggressive progression, high recurrence, and limited selectivity of current treatments. In this study, a series of seven 4-amino-2-substituted tetrahydrobenzothieno[2,3-d]pyrimidines were evaluated for their cytotoxic, antiproliferative, and mechanistic effects against oral cancer cell lines with different metastatic potential (HSC-3 and SCC-9), alongside non-tumorigenic keratinocytes (HaCaTs). Several compounds demonstrated selective anticancer activity, with Compounds 5 and 6 showing the most favorable balance between potency and selectivity. Antiproliferative assays revealed effective inhibition of cancer cell growth, while clonogenic assays confirmed a pronounced reduction in long-term survival, particularly in highly metastatic HSC-3 cells. Mechanistic studies indicated that the anticancer effects are associated with S-phase cell cycle arrest, apoptosis induction, and profound disruption of the actin cytoskeleton. In silico ADME and drug-likeness analyses supported the lead-like properties of the most active derivatives. Overall, these findings identify thienopyrimidine derivatives as promising scaffolds for the development of targeted therapies against OSCC and warrant further optimization and in vivo evaluation. Full article
(This article belongs to the Special Issue The Anticancer Drugs: A New Perspective)
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14 pages, 1480 KB  
Article
c-Jun N-Terminal Kinase (JNK) Inhibitor IQ-1S as a Suppressor of Tumor Spheroid Growth
by Elena Afrimzon, Mordechai Deutsch, Maria Sobolev, Naomi Zurgil, Andrei I. Khlebnikov, Mikhail A. Buldakov and Igor A. Schepetkin
Molecules 2025, 30(21), 4278; https://doi.org/10.3390/molecules30214278 - 3 Nov 2025
Viewed by 838
Abstract
c-Jun N-terminal kinase (JNK) activation has been shown to play a crucial role in the development of various types of cancer. IQ-1S is a JNK inhibitor based on the 11H-indeno[1,2-b]quinoxalin-11-one scaffold. The aim of this study was to investigate [...] Read more.
c-Jun N-terminal kinase (JNK) activation has been shown to play a crucial role in the development of various types of cancer. IQ-1S is a JNK inhibitor based on the 11H-indeno[1,2-b]quinoxalin-11-one scaffold. The aim of this study was to investigate the antiproliferative effect of IQ-1S on MCF7 breast cancer cells in both two-dimensional (2D) monolayer and 3D multicellular spheroid test-systems. Non-adherent, non-tethered 3D objects were generated from single MCF7 breast cancer cells in a hydrogel array. IQ-1S was added directly to the cells seeded in the hydrogel array. MCF7 spheroids were grown for 7 days. Spheroid size, growth rate, and morphology were assessed at single-object resolution. The study revealed significant differences in the size, morphology and some vital characteristics of breast cancer 3D objects when treated with the JNK inhibitor compared to vehicle (dimethyl sulfoxide)-treated controls. Spheroids treated with IQ-1S (20 μM) after 7 days are significantly smaller than the control objects. This difference was not attributable to variations in the initial number of cells seeding for the spheroid formation. Morphological examinations showed that 3D multicellular objects grown from IQ-1S-treated cells lose their regular, round morphology, in contrast to control spheroids. Furthermore, cell proliferation measured using a label-free impedance monitoring platform was reduced in monolayer (2D) culture of MCF7 cells in the presence of 10 and 20 μM IQ-1S. MCF7 cells in 2D culture treated with IQ-1S (20 μM) for 72 and 153 h showed a significant increase in apoptosis as assessed by flow cytometry with annexin V/propidium iodide staining. An in silico evaluation showed that compound IQ-1S has generally satisfactory ADME (absorption, distribution, metabolism, and excretion) properties and high bioavailability. We conclude that IQ-1S effectively inhibits the growth of 3D spheroids and MCF7 cells in 2D culture and has a high potential for use in preclinical tumor growth models. Full article
(This article belongs to the Special Issue The Anticancer Drugs: A New Perspective)
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21 pages, 2962 KB  
Article
Research for a Common Thread: Insights into the Mechanisms of Six Potential Anticancer Agents
by Dóra Varga, Anna Szentirmai and András Szarka
Molecules 2025, 30(5), 1031; https://doi.org/10.3390/molecules30051031 - 24 Feb 2025
Cited by 1 | Viewed by 1548
Abstract
Our research group aimed for the optimization of pharmacologic ascorbate (Ph-Asc)-induced cancer cell death. To reduce the required time and resources needed for development, an in silico system biological approach, an already approved medication, and a mild bioactive compound were used in our [...] Read more.
Our research group aimed for the optimization of pharmacologic ascorbate (Ph-Asc)-induced cancer cell death. To reduce the required time and resources needed for development, an in silico system biological approach, an already approved medication, and a mild bioactive compound were used in our previous studies. It was revealed that both Ph-Asc and resveratrol (RES) caused DSBs in the DNA, and chloroquine (CQ) treatment amplified the cytotoxic effect of both Ph-Asc and RES in an autophagy independent way. In the present study, we aimed at the further clarification of the cytotoxic mechanism of Ph-Asc, CQ, and RES by comparing their DNA damaging abilities, effects on the cells’ bioenergetic status, ROS, and lipid ROS generation abilities with those of the three currently investigated compounds (menadione, RSL3, H2O2). It could be assessed that the induction of DSBs is certainly a common point of their mechanism of action; furthermore, the observed cancer cell death due to the investigated treatments are independent of the bioenergetic status. Contrary to other investigated compounds, the DNA damaging effect of CQ seemed to be ROS independent. Surprisingly, the well-known ferroptosis inducer RSL3 was unable to induce lipid peroxidation in the pancreas ductal adenocarcinoma (PDAC) Mia PaCa-2 cell line. At the same time, it induced DSBs in the DNA, and the RSL3-induced cell death could not be suspended by the well-known ferroptosis inhibitors. All these observations suggest the ferroptosis resistance of this cell line. The observed DNA damaging effect of RSL3 definitely creates a new perspective in anticancer research. Full article
(This article belongs to the Special Issue The Anticancer Drugs: A New Perspective)
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Review

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26 pages, 1208 KB  
Review
Doxorubicin Toxicity and Recent Approaches to Alleviating Its Adverse Effects with Focus on Oxidative Stress
by Lyubomira Radeva and Krassimira Yoncheva
Molecules 2025, 30(15), 3311; https://doi.org/10.3390/molecules30153311 - 7 Aug 2025
Cited by 15 | Viewed by 5131
Abstract
Despite the significant antitumor potential of doxorubicin and its widespread use in the treatment of various oncological diseases, its application is associated with side effects, among which the most common are cardiotoxicity, hepatotoxicity, nephrotoxicity, neurotoxicity, and gonadotoxicity. In contemporary times, innovative strategies to [...] Read more.
Despite the significant antitumor potential of doxorubicin and its widespread use in the treatment of various oncological diseases, its application is associated with side effects, among which the most common are cardiotoxicity, hepatotoxicity, nephrotoxicity, neurotoxicity, and gonadotoxicity. In contemporary times, innovative strategies to overcome the toxicity of doxorubicin and improve the effectiveness of therapies are intensively researched. The aim of this review is to discuss different approaches to alleviate the common toxic effects of doxorubicin, with an emphasis on oxidative stress. In particular, the review analyzes the significance of pharmaceutical nanotechnology for reducing doxorubicin toxicity while maintaining its antitumor effect (e.g., encapsulation of doxorubicin in passively and/or actively targeted nanoparticles to tumor tissue and cells). Other strategies commented in the review are the simultaneous delivery of doxorubicin with antioxidants and the administration of its derivatives with lower toxicity. Full article
(This article belongs to the Special Issue The Anticancer Drugs: A New Perspective)
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