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Pharmaceutics
Special Issues
Multi-Target Ligands Design and Targeted Drug Delivery
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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: 10 June 2026 | Viewed by 3062

Special Issue Editors

Prof. Dr. Katarina Nikolić

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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
Special Issues, Collections and Topics in MDPI journals
Dr. Slavica Oljacic

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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
Dr. Marija Popovic Nikolic

E-Mail Website
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

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. Pharmaceutics is an international peer-reviewed open access monthly 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 2900 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

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

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Published Papers (2 papers)

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34 pages, 13252 KB  
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 4 | Viewed by 1894
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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Review

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43 pages, 964 KB  
Review
From Current Therapeutics to Multitarget Ligands: A Review of Diabetes Pharmacological Treatments
by Francesc Cabré, Josep J. Centelles and Marta Cascante
Pharmaceutics 2025, 17(9), 1125; https://doi.org/10.3390/pharmaceutics17091125 - 28 Aug 2025
Viewed by 336
Abstract
Diabetes is a chronic and complex pathological syndrome that includes a series of disorders and imbalances, whose first characterization is hyperglycemia, although, as it is a multifactorial phenomenon, it requires risk reduction strategies beyond glycemic control. Continuous education and support for diabetes self-management [...] Read more.
Diabetes is a chronic and complex pathological syndrome that includes a series of disorders and imbalances, whose first characterization is hyperglycemia, although, as it is a multifactorial phenomenon, it requires risk reduction strategies beyond glycemic control. Continuous education and support for diabetes self-management are essential to prevent acute complications and reduce the risk of long-term complications. Therefore, the guidelines for the treatment of diabetes emphasize the importance of lifestyle changes, including a reduced-calorie diet and increased physical activity. However, for many people, these changes can be difficult to maintain in the long term and eventually they must resort to pharmacological treatment that in most cases requires the combined use of two or more antidiabetic drugs with different mechanisms of action. This review explores the different pharmacological agents, authorized and used therapeutically, for the control of diabetes, especially type 2 diabetes, and analyzes the development strategies of multi-target agents whose effects, through distinct mechanisms and by acting on more than one receptor, could represent a promising alternative in the treatment of a multifactorial disease such as diabetes. As regards therapeutic uses, from metformin to glucose transporter inhibitors (SGLT2i), the potential mechanisms of action, pharmacological and clinical effects, safety, and use in therapeutics are described, presenting, as far as reasonably possible, diverse comparisons between them. In conclusion, although metformin remains the first-line agent for the treatment of type 2 diabetes, the choice of a second-line agent depends on several factors, in particular the cardiovascular risk profile, weight, and renal function of the patient; moreover, the ideal pharmacological treatment, although expected and desired, has in fact not been achieved so far, and physicians must consider not only the glycemic efficacy of the agent but also all the other potential benefits, balanced by the possible adverse effects. Compounds modulating multiple signaling pathways are a promising approach to manage this multifactorial disorder, with the primary objective of maintaining the therapeutic efficacy observed in several clinical studies, alongside reducing adverse effects, the main reason for the discontinuation of developments, to levels that enable a favorable risk–benefit balance. Full article
(This article belongs to the Special Issue Multi-Target Ligands Design and Targeted Drug Delivery)
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