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Biomolecules
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Novel Molecules for Cancer Treatment (3rd Edition)
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Novel Molecules for Cancer Treatment (3rd Edition)

A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Natural and Bio-derived Molecules".

Deadline for manuscript submissions: 28 February 2026 | Viewed by 3025

Special Issue Editor

Dr. Javier Martínez Useros

E-Mail Website
Guest Editor
OncoHealth Institute, Health Research Institute-Fundacion Jimenez Diaz University Hospital, Autonomous University, 28040 Madrid, Spain
Interests: gastric cancer; pancreatic cancer; colorectal cancer; metastatic melanoma
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Cancer can appear anywhere in the body due to the accumulation of mutations and other genomic aberrations that lead to uncontrolled cell proliferation, the inhibition of apoptosis, and increased cell migration. Tumor cells are able to activate via mechanisms that generate tumors and develop metastases through the induction of the epithelial-to-mesenchymal transition, angiogenesis, and an immunosuppressive microenvironment. Other crucial events in tumorigenesis are the emergence of the undifferentiated phenotype, in addition to the generation and maintenance of cancer stem cells. In carcinogenesis, the coactivation of several genes and pathways is common, and the study of these factors and signaling pathways has enabled the identification of novel targets for the design of drugs. These drugs could be chemically synthesized or isolated from natural substances and represent a signficant advancement in realizing personalized medicine in present clinical practice.

In this Special Issue, entitled "Novel Molecules for Cancer Treatment (3rd Edition)", we encourage authors to submit high-quality research articles that address novel biomolecules and provide the scientific and clinical communities with strong evidence of their antitumor activity. This activity could be observed in both solid tumors and in hematological malignancies, and could be evaluated with in vitro and/or in vivo models. On the other hand, we are open to receiving updated reviews concerning novel molecules or treatment strategies based on synthetic or natural compounds and that provide a basis for further translational oncological research.

I look forward to receiving your manuscripts.

Dr. Javier Martínez Useros
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 100 words) can be sent to the Editorial Office for announcement on this website.

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. Biomolecules 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 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

  • cancer
  • small molecules
  • antibody-drug-conjugated
  • tyrosine kinase inhibitors
  • target therapy
  • monoclonal antibodies
  • immunotherapy
  • natural compounds

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Related Special Issues

Published Papers (3 papers)

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Research

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15 pages, 3547 KiB  
Article
Discovery of Dietary Plant Flavonols as Novel Potent Inhibitors Targeting DYRK1A Kinase
by Jin Jin, Qihong Zhou, Bin Guo and Zongchao Jia
Biomolecules 2025, 15(7), 934; https://doi.org/10.3390/biom15070934 - 26 Jun 2025
Viewed by 323
Abstract
DYRK1A kinase is a critical regulator in cellular signaling pathways and a promising therapeutic target for neurodegenerative diseases, diabetes and cancers. Despite its significance, the development of potent, selective and safe inhibitors remains a significant challenge. Several natural flavonoids have been reported to [...] Read more.
DYRK1A kinase is a critical regulator in cellular signaling pathways and a promising therapeutic target for neurodegenerative diseases, diabetes and cancers. Despite its significance, the development of potent, selective and safe inhibitors remains a significant challenge. Several natural flavonoids have been reported to inhibit DYRK1A by binding in the ATP-binding pocket, exhibiting antidiabetic properties. However, a systematic screening of these structural derivatives remains lacking. In this study, we aimed to expand the pool of flavonoid-based DYRK1A inhibitor candidates for drug development against DYRK1A through targeted screening and structure-based analysis. A focused library of 13 flavonoid derivatives was screened to identify novel DYRK1A inhibitors, revealing eight new flavonol inhibitors with IC50 values ranging from 149.5 nM to 737.9 nM. Among these, fisetin demonstrated the highest potency with an IC50 of 149.5 nM, followed by kaempferol (296.3 nM), isorhamnetin (418 nM), morin (478.4 nM), myricetin (633.2 nM) and luteolin (797.8 nM), all exhibiting submicromolar inhibitory activity. Additional novel inhibitors, Apigenin and Kaempferide, also showed effective inhibition. As controls, the previously known inhibitors quercetin and curcumin were evaluated, yielding IC50 values of 737.9 nM and 2.35 μM, respectively, which validated the assay conditions. To the best of our knowledge, fisetin is the most potent known DYRK1A inhibitor among flavonoids. Cellular assays further demonstrated that the top flavonoid hits induced dose-dependent cytotoxicity and morphological changes in HeLa cells. Structure-activity relationship and molecular simulation analysis revealed that the selected flavonols interact with key residues for DYRK1A inhibition. These results highlight flavonols as a promising scaffold for DYRK1A inhibition and provide valuable natural inhibitor leads for further optimization and therapeutic development. Full article
(This article belongs to the Special Issue Novel Molecules for Cancer Treatment (3rd Edition))
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21 pages, 8334 KiB  
Article
A Phosphatidyl Conjugated Telomerase-Dependent Telomere-Targeting Nucleoside Demonstrates Colorectal Cancer Direct Killing and Immune Signaling
by Merve Yilmaz, Sibel Goksen, Ilgen Mender, Gunes Esendagli, Sefik Evren Erdener, Alessandra Ahmed, Ates Kutay Tenekeci, Larisa L. Birichevskaya, Sergei M. Gryaznov, Jerry W. Shay and Z. Gunnur Dikmen
Biomolecules 2024, 14(12), 1616; https://doi.org/10.3390/biom14121616 - 18 Dec 2024
Viewed by 1472
Abstract
Telomerase and telomeres are crucial in cancer cell immortalization, making them key targets for anticancer therapies. Currently, 6-thio-dG (THIO) combined with the anti-PD-1 inhibitor Cemiplimab is under phase II clinical investigation (NCT05208944) in NSCLC patients resistant to prior immunotherapies. This study presents the [...] Read more.
Telomerase and telomeres are crucial in cancer cell immortalization, making them key targets for anticancer therapies. Currently, 6-thio-dG (THIO) combined with the anti-PD-1 inhibitor Cemiplimab is under phase II clinical investigation (NCT05208944) in NSCLC patients resistant to prior immunotherapies. This study presents the design, synthesis, and evaluation of novel bimodular conjugate molecules combining telomere-targeting nucleoside analogs and phosphatidyl diglyceride groups. Among them, dihexanoyl-phosphatidyl-THIO (diC6-THIO) showed high anticancer activity with sub-µM EC50 values in vitro across various cancer cell lines. In mouse colorectal cancer models, diC6-THIO demonstrated strong anticancer effects alone and in combination with PD1/PD-L1 inhibitors. Administration of this compound resulted in the efficient formation of Telomere dysfunction Induced Foci (TIFs) in vitro, indicating an on-target, telomerase-mediated telomere-modifying mechanism of action for the molecule. Systemic treatment also activated CD4+ and CD8+ T cells while reducing regulatory T cells, indicating immune system enhancement. Notably, diC6-THIO exhibits an improved solubility profile while maintaining comparable anticancer properties, further supporting its potential as a promising therapeutic candidate. These findings highlight diC6-THIO as a promising telomere-targeting prodrug with dual effects on telomere modification and immune activation. Full article
(This article belongs to the Special Issue Novel Molecules for Cancer Treatment (3rd Edition))
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Review

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14 pages, 604 KiB  
Review
Targeting Gastrointestinal Cancers with Carvacrol: Mechanistic Insights and Therapeutic Potential
by Nitika Patwa, Gagandeep Singh, Vikas Sharma, Priyanka Chaudhary, Bunty Sharma, Shafiul Haque, Vikas Yadav, Shakti Ranjan Satapathy and Hardeep Singh Tuli
Biomolecules 2025, 15(6), 777; https://doi.org/10.3390/biom15060777 - 27 May 2025
Viewed by 857
Abstract
Gastrointestinal (GI) cancers, including esophageal, gastric, pancreatic, liver, and colorectal malignancies, represent a major global health burden due to their high incidence, aggressive nature, and limited treatment outcomes. This review explores the therapeutic potential of carvacrol, a naturally occurring monoterpenoid phenol predominantly found [...] Read more.
Gastrointestinal (GI) cancers, including esophageal, gastric, pancreatic, liver, and colorectal malignancies, represent a major global health burden due to their high incidence, aggressive nature, and limited treatment outcomes. This review explores the therapeutic potential of carvacrol, a naturally occurring monoterpenoid phenol predominantly found in oregano and other aromatic plants. Carvacrol has demonstrated strong anticancer properties by modulating multiple molecular pathways governing apoptosis, inflammation, angiogenesis, and metastasis. Preclinical studies have revealed its ability to selectively target cancer cells while sparing healthy tissue. Advances in nanotechnology have further enhanced its pharmacological profile by improving solubility, stability, and tumor-targeted delivery. Additionally, carvacrol shows synergistic effects when used in combination with conventional chemotherapeutics. While the evidence is promising, clinical studies are needed to validate its translational potential. This review aims to consolidate current findings and encourage further investigation into carvacrol’s application as an adjunct or alternative therapeutic agent in GI cancer management. Full article
(This article belongs to the Special Issue Novel Molecules for Cancer Treatment (3rd Edition))
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