Multi-Target Ligands Design and Targeted Drug Delivery

A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Drug Targeting and Design".

Deadline for manuscript submissions: 31 July 2025 | Viewed by 2159

Special Issue Editors


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Guest Editor
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Belgrade, Serbia
Interests: drug design; medicinal chemistry; epigenetic inhibitors; multitarget ligands; targeted drug delivery
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Guest Editor
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Belgrade, Serbia
Interests: medicinal chemistry; drug design; multitarget ligands

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Guest Editor
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Belgrade, Belgrade, Serbia
Interests: medicinal chemistry; physico-chemical properties; DFT analysis of drugs

Special Issue Information

Dear Colleagues,

In drug design for multifactorial diseases such as cancer and neurodegenerative disorders, the "one molecule, one target" approach is generally considered to be too simplistic, leading to low efficacy and safety. Therefore, modern drug design aims to develop a single drug molecule that can interact simultaneously and specifically with two or more targets, or to design ligand-targeted drug delivery systems as a new strategy to improve efficacy and safety and reduce side effects. The rational design of multi-target ligands and ligand-targeted drug delivery systems remains a challenge, both in terms of disease-specific target selection and small molecule discovery. In addition, pharmacokinetic properties, balanced activity, and selectivity are important factors that should be optimized in the development of multi-target drugs and ligand-targeted drug delivery systems.

This Special Issue presents innovations in the field of multi-target ligand development. These include various chemoinformatic methods that enable prediction of the primary pharmaceutical target and off-targets of compounds, computational methods for their rational drug design, advanced synthesis techniques, and biological evaluation.

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:

  • Design, synthesis and biological evaluation of multi-target ligands for cancer and neurodegenerative diseases;
  • Identification of novel drug targets and signaling molecules in multifactorial diseases;
  • Targeted drug delivery systems for innovative therapy of complex diseases.

We look forward to receiving your contributions.

Prof. Dr. Katarina Nikolić
Dr. Slavica Oljacic
Dr. Marija Popovic Nikolic
Guest Editors

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Keywords

  • drug design
  • multi-target ligands
  • targeted drug delivery
  • kinases
  • epigenetics
  • cancer
  • neurodegeneration

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Published Papers (1 paper)

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Research

34 pages, 13252 KiB  
Article
Development of Novel ROCK Inhibitors via 3D-QSAR and Molecular Docking Studies: A Framework for Multi-Target Drug Design
by Milan Beljkas, Milos Petkovic, Ana Vuletic, Ana Djuric, Juan Francisco Santibanez, Tatjana Srdic-Rajic, Katarina Nikolic and Slavica Oljacic
Pharmaceutics 2024, 16(10), 1250; https://doi.org/10.3390/pharmaceutics16101250 - 26 Sep 2024
Cited by 2 | Viewed by 1570
Abstract
Background/Objectives: Alterations in the actin cytoskeleton correlates to tumor progression and affect critical cellular processes such as adhesion, migration and invasion. Rho-associated coiled-coil-containing protein kinases (ROCK1 and ROCK2), important regulators of the actin cytoskeleton, are frequently overexpressed in various malignancies. The aim of [...] Read more.
Background/Objectives: Alterations in the actin cytoskeleton correlates to tumor progression and affect critical cellular processes such as adhesion, migration and invasion. Rho-associated coiled-coil-containing protein kinases (ROCK1 and ROCK2), important regulators of the actin cytoskeleton, are frequently overexpressed in various malignancies. The aim of this study was therefore to identify the key structural features of ROCK1/ROCK2 inhibitors using computer-aided drug design (CADD) approaches. In addition, new developed ROCK inhibitors provided a significant framework for the development of multitarget therapeutics—ROCK/HDAC (histone deacetylases) multitarget inhibitors. Methods: 3D-QSAR (Quantitative structure-activity relationship study) and molecular docking study were employed in order to identify key structural features that positively correlate with ROCK inhibition. MDA-MB-231, HCC1937, Panc-1 and Mia PaCa-2 cells were used for evaluation of anticancer properties of synthesized compounds. Results: C-19 showed potent anti-cancer properties, especially enhancement of apoptosis and cell cycle modulation in pancreatic cancer cell lines. In addition, C-19 and C-22 showed potent anti-migratory and anti-invasive effects comparable to the well-known ROCK inhibitor fasudil. Conclusions: In light of the results of this study, we propose a novel multi-target approach focusing on developing dual HDAC/ROCK inhibitors based on the structure of both C-19 and C-22, exploiting the synergistic potential of these two signaling pathways to improve therapeutic efficacy in metastatic tumors. Our results emphasize the potential of multi-target ROCK inhibitors as a basis for future cancer therapies. Full article
(This article belongs to the Special Issue Multi-Target Ligands Design and Targeted Drug Delivery)
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