Design, Synthesis and Evaluations of Anticancer Activity of Multi-Target Inhibitors
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: 31 December 2026 | Viewed by 910
Editors
Interests: medicinal chemistry; drug synthesis; organic synthesis; pharmaceuticals; spectroscopy; chromatography; QSAR
Special Issues, Collections and Topics in MDPI journals
Interests: pharmaceuticals; drug analysis; instrumental methods; chromatography; bioactive compounds; drug and food quality; QSPR; QSAR
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Cancer remains one of the leading causes of morbidity and mortality worldwide. The disease is characterized by extensive genetic, epigenetic, and metabolic alterations that drive tumor initiation, progression, and metastasis. Although the development of highly selective targeted therapies has significantly advanced modern oncology, their long-term clinical efficacy is often limited by tumor heterogeneity, compensatory signaling pathways, and the rapid emergence of drug resistance.
In recent years, multi-target inhibitors and multitarget-directed ligands (MTDLs) have attracted increasing attention as a promising strategy in anticancer drug discovery. By simultaneously modulating multiple molecular targets within complex oncogenic signaling networks, such compounds may overcome pathway redundancy, improve therapeutic efficacy, and reduce the likelihood of resistance development. This polypharmacological approach is particularly relevant for targeting interconnected pathways involved in cancer cell proliferation, apoptosis, angiogenesis, metastasis, and tumor microenvironment interactions.
Advances in medicinal chemistry, structure-based drug design, computational modeling, and high-throughput screening technologies have significantly facilitated the discovery and optimization of small molecules with balanced multi-target activity profiles. In particular, the integration of synthetic chemistry, molecular docking, cheminformatics, structure–activity relationship (SAR) analysis, and pharmacological evaluation has opened new opportunities for the rational development of innovative anticancer agents.
This Special Issue aims to highlight recent progress in the design, synthesis, and biological evaluation of multi-target anticancer compounds. We welcome original research articles and review papers focusing on interdisciplinary approaches that combine medicinal chemistry, computational drug design, and experimental pharmacology to develop compounds capable of modulating multiple targets involved in cancer progression.
In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:
- Rational design of multi-target anticancer inhibitors
- Synthesis and structural optimization of multitarget-directed ligands (MTDLs)
- Hybrid molecules and dual/multi-target pharmacophores
- Structure–activity relationship (SAR) studies of anticancer compounds
- Molecular docking and computational approaches in multitarget drug design
- Kinase inhibitors targeting multiple oncogenic pathways
- Multi-target modulation of apoptosis, angiogenesis, or metastasis pathways
- Natural product-inspired multi-target anticancer compounds
- In vitro and in vivo evaluation of multitarget anticancer agents
- Mechanistic studies of compounds affecting multiple molecular targets
We look forward to receiving your contributions.
Dr. Malgorzata Jelen
Dr. Małgorzata Dołowy
Guest Editors
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Keywords
- synthesis of anticancer compounds
- multi-target inhibitors
- kinase inhibitors
- apoptosis modulation
- cancer signaling pathways
- structure–activity relationships
- molecular docking
- hybrid molecules
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