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Discovery and Development of Anti-Cancer Drugs: From Signalling Pathways to Molecular Mechanisms

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

Deadline for manuscript submissions: 31 March 2026 | Viewed by 621

Special Issue Editors


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Guest Editor
1. UroScience and Department of Surgery (Urology), School of Medical Sciences, University of Campinas, Unicamp and ImmunOncology Pontifical Catholic University of Campinas, PUC-Campinas, Sao Paulo, Campinas, Brazil
2. INCT-UroGen Coordinator, National Institute of Science, Technology and Innovation in Genitourinary Cancer (INCT), Campinas, Sao Paulo, Brazil
Interests: immunology; immune oncology; genitourinary cancer; urologic oncology; oncology; urology
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Inflammatory Bowel Disease Research Laboratory, Colorectal Surgery Unit, Gastrocenter, School of Medical Sciences, University of Campinas (Unicamp), Campinas 13083-878, SP, Brazil
Interests: biochemistry, genetics and molecular biology; vaccine; immunochemistry

Special Issue Information

Dear Colleagues,

This Special Issue, entitled "Discovery and Development of Anti-Cancer Drugs: From Signalling Pathways to Molecular Mechanisms", aims to highlight groundbreaking advances in the understanding of cancer chemicobiology and the translation of these insights into novel therapeutic strategies. By bridging the gap between basic molecular research and drug development, this issue seeks to promote interdisciplinary collaboration among medicinal chemists, cancer biologists, and immunologists, and it will emphasize the mechanistic foundations that drive the discovery and optimization of targeted anti-cancer therapies.

The development of next-generation cancer therapies demands a deep understanding of the molecular circuitry that drives tumor progression and therapeutic resistance. The focus will be on unraveling key oncogenic signaling pathways, tumor microenvironmental interactions, and molecular determinants of drug sensitivity and resistance. Special attention will be given to the rational design of small molecules, biologics, and immunotherapies that target these pathways, as well as to novel approaches in preclinical modeling, biomarker identification, and clinical translation.

Prof. Dr. Leonardo Oliveira Reis
Prof. Dr. Lívia Bitencourt Pascoal
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 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. 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

  • discovery of small-molecule inhibitors targeting oncogenic kinases and transcription factors
  • mechanisms of action and resistance for current and emerging cancer drugs
  • targeting DNA damage response pathways (e.g., PARP, ATR, ATM inhibitors)
  • molecular crosstalk between tumor cells and the immune system
  • role of epigenetics in cancer drug resistance and sensitivity
  • tumor metabolism as a therapeutic target in Immunochemistry
  • structure-based drug design and virtual screening
  • antibody–drug conjugates and novel biologic therapeutics
  • RNA-targeting therapeutics and mRNA-based cancer vaccines
  • advances in PROTACs and targeted protein degradation
  • application of AI and computational chemical biology in drug discovery

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Published Papers (1 paper)

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Review

39 pages, 4245 KB  
Review
Coumarin Derivatives as Anticancer Agents: Mechanistic Landscape with an Emphasis on Breast Cancer
by Veda B. Hacholli, Shubha M. R., Prabhanajan B. H., Lavanya M., Pramod S., Abhishek Kumar, Łukasz Szeleszczuk and Marcin Gackowski
Molecules 2025, 30(21), 4167; https://doi.org/10.3390/molecules30214167 - 23 Oct 2025
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Abstract
Coumarin derivatives constitute a versatile small-molecule chemotype with broad anticancer potential. This narrative review synthesizes recent in vitro and in vivo evidence on coumarin-based scaffolds, emphasizing breast cancer and covering lung, prostate, and colorectal models. We summarize major mechanisms of action—including induction of [...] Read more.
Coumarin derivatives constitute a versatile small-molecule chemotype with broad anticancer potential. This narrative review synthesizes recent in vitro and in vivo evidence on coumarin-based scaffolds, emphasizing breast cancer and covering lung, prostate, and colorectal models. We summarize major mechanisms of action—including induction of apoptosis (caspase activation and BAX/BCL-2 balance), modulation of PI3K/Akt/mTOR signaling, inhibition of angiogenesis (VEGFR-2), interference with estrogen biosynthesis (aromatase/ER axis), chaperone targeting (Hsp90), and attenuation of multidrug resistance (efflux pumps/autophagy)—and highlight representative chemotypes (e.g., benzimidazole, triazole, furocoumarins, topoisomerase- and CDK-oriented hybrids). Where available, we contrast potency and selectivity across models (e.g., MCF-7 vs. MDA-MB-231; A549; PC-3; colon lines) and discuss structure–activity trends linking substituent patterns (heteroaryl linkers, judicious halogenation, polar handles) to pathway engagement. We also delineate translational gaps limiting clinical progress—selectivity versus non-malignant cells, incomplete pharmacokinetic and safety characterization, and limited validation beyond xenografts. Finally, we outline priorities for preclinical optimization: biology-aligned target selection with biomarkers, resistance-aware combinations (e.g., PI3K/mTOR ± autophagy modulation; MDR mitigation), and early integration of ADME/tox and PK/PD to confirm on-target exposure. Collectively, the evidence supports coumarins as adaptable, multi-target anticancer leads, particularly promising in hormone-dependent breast cancer while remaining relevant to other tumor types. Full article
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