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Breakthroughs in Anti-Cancer Agents Discovery
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Breakthroughs in Anti-Cancer Agents Discovery

A Special Issue of International Journal of Molecular Sciences (ISSN 1422-0067) belonging to the section "Molecular Oncology".

Deadline for manuscript submissions: 31 January 2027 | Viewed by 3382

Editor

Dr. Giulia Bononi

E-Mail Website
Guest Editor
Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy
Interests: small-molecules drug design; anti-cancer drugs; organic synthesis; medicinal chemistry; cancer; metabolic reprogramming; enzymatic assays
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Cancer remains a leading cause of death worldwide, requiring the continuous development of more effective and safer therapeutic agents. Recent breakthroughs in medicinal chemistry, molecular biology, and computational methods, including artificial intelligence (AI)-driven strategies, have greatly accelerated the discovery of novel compounds with promising anti-cancer activity. These advances have improved our understanding of molecular targets and facilitated the rational design of more selective and potent agents.

We are pleased to invite you to contribute to the Special Issue, “Breakthroughs in Anti-Cancer Agents Discovery”, which aims to showcase recent and impactful findings in this rapidly evolving field. The International Journal of Molecular Sciences offers an ideal platform for this topic, given its interdisciplinary scope encompassing molecular mechanisms, drug design, and experimental therapeutics.

This Special Issue welcomes original research articles and reviews focusing on innovative approaches for the design, synthesis, modeling, and biological evaluation of compounds with anti-cancer potential.

Research areas may include, but are not limited to:

  • Design and synthesis of anti-cancer agents
  • Structure-activity relationship (SAR) studies
  • AI-assisted molecular modeling and target prediction
  • Enzyme and receptor inhibitors
  • Mechanisms of action and resistance
  • Preclinical in vitro/in vivo evaluations

We look forward to your valuable contributions to this exciting Special Issue.

Dr. Giulia Bononi
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 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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • medicinal chemistry
  • drug discovery
  • cancer
  • anti-cancer agents
  • synthesis
  • bioactive molecules
  • biological evaluation
  • computational drug discovery
  • artificial intelligence

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Published Papers (3 papers)

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Research

14 pages, 4189 KB  
Article
A High-Molecular-Weight Fraction of Planarian Mucus Triggers UPR-Linked Cell Death Pathway in Human Bronchioalveolar Carcinoma Cell Line NCI-H358
by Gaetana Gambino, Gemma Marcelli, Paola Iacopetti, Laura Benvenuti, Chiara Bertini, Lucia Giambastiani, Luisa Pozzo, Alessandra Salvetti and Leonardo Rossi
Int. J. Mol. Sci. 2026, 27(10), 4324; https://doi.org/10.3390/ijms27104324 - 12 May 2026
Viewed by 560
Abstract
Natural products remain a major source of anticancer agents, yet freshwater organisms are largely unexplored. Building on our previous evidence that planarian mucus exerts cytostatic and cytotoxic effects on cancer cells, we investigated the involvement of endoplasmic reticulum stress and unfolded protein response [...] Read more.
Natural products remain a major source of anticancer agents, yet freshwater organisms are largely unexplored. Building on our previous evidence that planarian mucus exerts cytostatic and cytotoxic effects on cancer cells, we investigated the involvement of endoplasmic reticulum stress and unfolded protein response (UPR) pathways. Mucus-induced cytotoxicity is ROS-dependent and associated with depletion of intracellular reduced glutathione (GSH), not through inhibition of the System Xc− transporter but potentially associated with upregulation of CHAC1, a glutathione-degrading enzyme. Mucus fractionation based on molecular weight identified the high-molecular-weight crude fraction as the one containing the bioactive entity, reproducing the effects of whole mucus. Treatment with this fraction early activates the PERK–ATF4 branch of the UPR, which could be responsible for driving CHAC1 induction. Moreover, ATF4 enhances DDIT3 expression, and activates a compensatory NRF2-dependent antioxidant response. At a later stage mucus also activates the IRE1α–XBP1 axis, with no ATF6 involvement, indicating selective UPR engagement in response to oxidative and lipid stress. Overall, our data are consistent with a potential PERK–ATF4–CHAC1–GSH self-sustaining axis promoting oxidative stress that culminates in cell death, supporting the potential of planarian mucus as a source of pleiotropic bioactive compounds, although the molecular identity of the active component(s) remains still unresolved. Full article
(This article belongs to the Special Issue Breakthroughs in Anti-Cancer Agents Discovery)
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18 pages, 2056 KB  
Article
Development of Glycoconjugated MAGL Inhibitors with Glucose-Dependent Antiproliferative Activity
by Giulia Bononi, Federica Bertini, Samuele Masoni, Miriana Di Stefano, Rossella Mosca, Francesca Felice, Giovanni Signore, Filippo Minutolo, Carlotta Granchi, Tiziano Tuccinardi and Valeria Di Bussolo
Int. J. Mol. Sci. 2026, 27(6), 2666; https://doi.org/10.3390/ijms27062666 - 14 Mar 2026
Cited by 1 | Viewed by 680
Abstract
Monoacylglycerol lipase (MAGL) is a key regulator of lipid signaling networks implicated in tumor progression and represents an attractive anticancer target. To combine MAGL inhibition with potentially enhanced uptake by highly glycolytic cancer cells, we designed glycoconjugated analogs of a N-benzoylpiperidine MAGL [...] Read more.
Monoacylglycerol lipase (MAGL) is a key regulator of lipid signaling networks implicated in tumor progression and represents an attractive anticancer target. To combine MAGL inhibition with potentially enhanced uptake by highly glycolytic cancer cells, we designed glycoconjugated analogs of a N-benzoylpiperidine MAGL inhibitor scaffold bearing a glucopyranose unit. An alkyne-functionalized benzoylpiperidine intermediate was prepared and coupled to azido sugars through a CuAAC “click” reaction to afford two triazole-linked glycoconjugates. In a colorimetric assay on human MAGL, the new compounds 17 and 18 inhibited the enzyme with IC50 values of 43.3 and 68.8 μM, respectively, confirming compatibility with MAGL inhibition albeit with reduced potency versus reference triazole-substituted benzoylpiperidine 13 (IC50 = 4.1 μM). In PANC-1 pancreatic cancer cells, both glycoconjugates were inactive in high-glucose medium, but displayed antiproliferative activity under low-glucose conditions (GI50 17 = 129 μM; GI50 18 = 12 μM), consistent with glucose-dependent uptake/competition. Overall, these first-in-class MAGL-targeting glycoconjugates provide a starting point for optimizing dual MAGL inhibition and metabolically driven cellular selectivity. Full article
(This article belongs to the Special Issue Breakthroughs in Anti-Cancer Agents Discovery)
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Figure 1

39 pages, 12089 KB  
Article
Polydopamine-Coated Surfaces Promote Adhesion, Migration, Proliferation, Chemoresistance, Stemness, and Epithelial–Mesenchymal Transition of Human Prostate Cancer Cell Lines In Vitro via Integrin α2β1–FAK–JNK Signaling
by Won Hoon Song, Ji-Eun Kim, Lata Rajbongshi, Su-Rin Lee, Yuna Kim, Seon Yeong Hwang, Sae-Ock Oh, Byoung Soo Kim, Dongjun Lee and Sik Yoon
Int. J. Mol. Sci. 2026, 27(2), 655; https://doi.org/10.3390/ijms27020655 - 8 Jan 2026
Cited by 2 | Viewed by 1476
Abstract
Polydopamine (PDA) surface coatings are widely used in biomedical engineering to enhance cell–substrate interactions; however, their effects on cancer-cell behavior remain unclear. In this study, we investigated how PDA-coated two-dimensional (2D) culture surfaces influence oncogenic traits of human prostate cancer (PC) cells in [...] Read more.
Polydopamine (PDA) surface coatings are widely used in biomedical engineering to enhance cell–substrate interactions; however, their effects on cancer-cell behavior remain unclear. In this study, we investigated how PDA-coated two-dimensional (2D) culture surfaces influence oncogenic traits of human prostate cancer (PC) cells in vitro. Using LNCaP, DU145, and PC3 cell lines, we found that PDA-coated substrates markedly increased the adhesion, migration, invasion, proliferation, and colony formation in a dose- and time-dependent manner. PDA exposure also induced epithelial–mesenchymal transition (EMT), upregulated cancer stem cell markers (CD44, CD117, CD133, Sox2, Oct4, and Nanog), and elevated expression of metastasis- and chemoresistance-associated molecules (MMP-2, MMP-9, MDR1, and MRP1). Mechanistically, PDA coatings enhanced integrin α2β1-associated cell adhesion, accompanied by increased focal adhesion kinase (FAK) phosphorylation and downstream activation of JNK signaling. Pharmacological inhibition of integrin α2β1 (BTT-3033), FAK (PF573228) and JNK (SP600125) effectively abrogated PDA-induced malignant phenotypes and restored chemosensitivity to cabazitaxel, cisplatin, docetaxel, curcumin, and enzalutamide. Collectively, these findings identify PDA-coated surfaces as a simple, efficient, and reductionist in vitro platform for studying adhesion-mediated signaling and phenotypic plasticity in PC cells, while acknowledging that further validation in three-dimensional (3D) and patient-derived models will be required to establish in vivo relevance. Full article
(This article belongs to the Special Issue Breakthroughs in Anti-Cancer Agents Discovery)
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