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Innovative Strategies in the Design and Development of Anticancer Agents
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Innovative Strategies in the Design and Development of Anticancer Agents

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: 20 August 2026 | Viewed by 5644

Special Issue Editor

Dr. Sanjay Kumar

E-Mail Website
Guest Editor
Institute of Multidisciplinary Research for Advanced Materials (IMRAM), Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577, Japan
Interests: design and synthesis of novel drugs; design and synthesis of prodrugs; nanodrugs; anticancer; antimicrobial; synthesis of micromolecule from natural resources; synthesis of natural product analogues; isolation of secondary metabolites; quantification of secondary metabolites

Special Issue Information

Dear Colleagues,

The ongoing challenge in cancer therapy lies in overcoming drug resistance, improving selectivity, and minimizing toxicity. Recent advancements in medicinal chemistry, nanotechnology, and targeted therapies have revolutionized drug design, offering new hope for more effective and personalized cancer treatments. The integration of computational drug discovery, structure-based drug design, and biomarker-driven approaches has further accelerated the development of next-generation anticancer agents. This Special Issue aims to showcase the latest breakthroughs in the rational design, synthesis, and evaluation of novel small molecules, biologics, and nanomedicines with potential anticancer activity.

We welcome original research and review articles focusing on innovative drug discovery strategies, including targeted therapy, immunotherapy, prodrug development, and drug repurposing. Studies on the synthesis and optimization of small molecules, peptide-based drugs, antibody–drug conjugates, and nanocarriers for improved drug delivery are particularly welcome. Additionally, submissions highlighting mechanism-based approaches, computational modeling, and the preclinical validation of novel therapeutic candidates will be considered. By bringing together cutting-edge research, this Special Issue aims to advance the field of anticancer drug development and pave the way for more effective treatment options.

Dr. Sanjay Kumar
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-blind 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.

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Keywords

  • chemotherapy
  • biomimetic
  • natural product analogs
  • prodrugs
  • nanodrugs
  • drug release

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Published Papers (4 papers)

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Research

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17 pages, 3206 KB  
Article
GD2-Targeted Minibody–Drug Conjugates Match the Potency of IgG-Based ADCs in a Mouse Cancer Model
by Daniel V. Kalinovsky, Matvey M. Titov, Irina V. Kholodenko, Alexey V. Kibardin, Elena V. Svirshchevskaya, Sergey M. Deyev and Roman V. Kholodenko
Int. J. Mol. Sci. 2026, 27(4), 1974; https://doi.org/10.3390/ijms27041974 - 19 Feb 2026
Viewed by 1050
Abstract
Despite the clinical success of antibody–drug conjugates (ADCs), their efficacy in solid tumors remains constrained by limited tumor penetration of the IgG format. Smaller antibody fragment–drug conjugates (FDCs) present a compelling alternative, potentially offering superior intratumoral distribution and a wider therapeutic window driven [...] Read more.
Despite the clinical success of antibody–drug conjugates (ADCs), their efficacy in solid tumors remains constrained by limited tumor penetration of the IgG format. Smaller antibody fragment–drug conjugates (FDCs) present a compelling alternative, potentially offering superior intratumoral distribution and a wider therapeutic window driven by rapid systemic clearance. This study compares therapeutic activity of ganglioside GD2-specific minibody–drug conjugates against full-length ch14.18 antibody–drug conjugates, and biodistribution of the respective minibody (scFv-CH3 homodimer) and IgG formats in the GD2-positive B78-D14 melanoma syngeneic mouse model. We conjugated the minibody and antibody with MMAE or MMAF via a cathepsin-cleavable linker, generating FDCs with drug–antibody ratio (DAR) of 2 and ADCs with DAR of 2 or 4. The biodistribution analysis showed no significant difference in tumor uptake for both formats early in the analysis (2–4 h) and a higher tumor uptake for the IgG at 24 h post-injection. However, the minibody achieved a superior tumor-to-blood ratio (TBR) at all timepoints, reaching a TBR > 1 compared to ~0.2 for the antibody by 24 h. In vitro studies demonstrated higher cytotoxicity for the ADCs regardless of drug load (DAR 2 or 4) compared to the FDCs, although the difference between conjugates with equal DAR was modest in B78-D14 cells. Critically, superior in vitro ADC potency did not translate in vivo. Minibody–MMAF and minibody–MMAE achieved 74% and 55% tumor growth inhibition, respectively, by the study endpoint—demonstrating comparable efficacy to ADCs with twice the drug load when administered to mice at equimass dosing. Stron/g in vivo efficacy of anti-GD2 FDCs, combined with the superior TBR for the minibody format, underscores the potential of minibody–drug conjugates for treating GD2-positive tumors, particularly when ADC-associated toxicity precludes high-dose regimens. Full article
(This article belongs to the Special Issue Innovative Strategies in the Design and Development of Anticancer Agents)
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10 pages, 1722 KB  
Communication
Antiproliferative and Proapoptotic Effects of Chetomin in Human Melanoma Cells
by Laura Jonderko and Anna Choromańska
Int. J. Mol. Sci. 2025, 26(19), 9835; https://doi.org/10.3390/ijms26199835 - 9 Oct 2025
Viewed by 1037
Abstract
Melanoma is an aggressive malignancy with poor prognosis in advanced stages, and current therapeutic options provide only limited benefits, highlighting the need for novel treatments. Chetomin, a fungal metabolite isolated from Chaetomium cochliodes, has been reported to exhibit diverse biological activities, yet [...] Read more.
Melanoma is an aggressive malignancy with poor prognosis in advanced stages, and current therapeutic options provide only limited benefits, highlighting the need for novel treatments. Chetomin, a fungal metabolite isolated from Chaetomium cochliodes, has been reported to exhibit diverse biological activities, yet its effects on melanoma cells remain poorly understood. In this study, we evaluated the antitumor potential of chetomin using the human A375 melanoma cell line. Cell viability was assessed with MTT and CellTiter-Glo® assays, which revealed a significant dose- and time-dependent reduction in proliferation following chetomin exposure. Apoptotic effects were confirmed through Annexin V staining, and immunocytochemical analysis demonstrated a concentration-dependent increase in cleaved PARP1, indicating activation of programmed cell death pathways. Collectively, these findings demonstrate that chetomin effectively inhibits melanoma cell growth and promotes apoptosis. The results suggest that chetomin represents a promising lead compound for melanoma therapy, warranting further investigation into its precise molecular mechanisms. Full article
(This article belongs to the Special Issue Innovative Strategies in the Design and Development of Anticancer Agents)
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21 pages, 2397 KB  
Article
Nido-Carborane Derivatives of (S)-Ornithine and (S)-Lysine as Potential Boron Delivery Agents: Synthesis and In Vitro Evaluation
by Dmitry A. Gruzdev, Galina L. Levit, Vera V. Musiyak, Angelina A. Telegina, Ilya N. Ganebnykh, Marina A. Ezhikova, Mikhail I. Kodess, Olga I. Solovieva, Tatiana Y. Gusel’nikova, Ivan A. Razumov and Victor P. Krasnov
Int. J. Mol. Sci. 2025, 26(17), 8560; https://doi.org/10.3390/ijms26178560 - 3 Sep 2025
Cited by 1 | Viewed by 1452
Abstract
Derivatives of natural amino acids are selectively absorbed by many types of tumour cells. This makes the use of amino acids, especially polyfunctional ones, attractive as a basis in the design of low-toxicity agents for targeted boron delivery for boron neutron capture therapy [...] Read more.
Derivatives of natural amino acids are selectively absorbed by many types of tumour cells. This makes the use of amino acids, especially polyfunctional ones, attractive as a basis in the design of low-toxicity agents for targeted boron delivery for boron neutron capture therapy (BNCT) of tumours. We synthesized a series of new (S)-ornithine and (S)-lysine derivatives containing a 7,8-dicarba-nido-undecaborane (nido-carborane) residue attached to the amino group in the side chain or alpha position. The MTT assay demonstrated moderate cytotoxicity of the lysine and ornithine derivatives containing a nido-carborane residue in the side chain. It has been found that sodium salt of Nε-(nido-carboran-7-yl)acetyl-(S)-lysine is capable of accumulation by MDA-MB-231 (human breast carcinoma) and SK-Mel 28 (human melanoma) cell lines, providing a boron concentration of up to 0.67 µg/106 cells in in vitro experiments. This (S)-lysine derivative containing a nido-carborane residue in the side chain can be considered as a promising compound for in-depth study in vivo experiments aimed at designing an efficient boron delivery agent for BNCT. Full article
(This article belongs to the Special Issue Innovative Strategies in the Design and Development of Anticancer Agents)
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Review

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24 pages, 2897 KB  
Review
SMURF2 in Anticancer Therapy: Dual Role in Carcinogenesis and Theranostics
by Joy Eom, Yejin Chun and Hae Ryung Chang
Int. J. Mol. Sci. 2026, 27(3), 1538; https://doi.org/10.3390/ijms27031538 - 4 Feb 2026
Viewed by 625
Abstract
Cancer is a heterogeneous disease at the cellular level and analyzing the genetic and molecular profile is essential for targeted therapy. Cancer cells continue to mutate, often resulting in drug resistance. In addition, cancers such as triple-negative breast cancer (TNBC) lack the target [...] Read more.
Cancer is a heterogeneous disease at the cellular level and analyzing the genetic and molecular profile is essential for targeted therapy. Cancer cells continue to mutate, often resulting in drug resistance. In addition, cancers such as triple-negative breast cancer (TNBC) lack the target proteins used in some of the most effective therapies. This necessitates the identification of novel target proteins and biomarkers for effective treatment strategies. Ubiquitin E3 ligases are often differentially expressed in cancer cells, and numerous anticancer agents have been developed to inhibit them. SMURF2 is an E3 ligase that is differentially expressed in multiple cancer types. Although inhibiting upregulated SMURF2 may be strategically straightforward, enhancing the downregulated gene is often difficult. In addition, because E3 ligases ubiquitinate a variety of substrate proteins, targeting SMURF2 requires detailed analysis to achieve anticancer effect. This review discusses the dual role of SMURF2 in carcinogenesis and addresses the complex context-dependent function of SMURF2 in the various cellular pathways. In addition, resistance to existing cancer therapy related to SMURF2 and sensitivity mechanisms is discussed. Lastly, theranostic strategies for anticancer agents and biomarker development are suggested. Full article
(This article belongs to the Special Issue Innovative Strategies in the Design and Development of Anticancer Agents)
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