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Inorganics
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Rational Design of Pharmacologically Active Metal-Based Compounds, 2nd Edition
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Rational Design of Pharmacologically Active Metal-Based Compounds, 2nd Edition

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Bioinorganic Chemistry".

Deadline for manuscript submissions: 31 July 2026 | Viewed by 3267

Special Issue Editor

Prof. Dr. Irena Kostova

E-Mail Website
Guest Editor
Department of Chemistry, Faculty of Pharmacy, Medical University, 2 Dunav St., Sofia 1000, Bulgaria
Interests: bioinorganic chemistry; medicinal chemistry; coordination chemistry; theoretical chemistry; vibrational spectroscopy; drug discovery; pharmacological investigations; biologically active compounds
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metal-based biomolecules are involved in vital biochemical processes, being the active sites of metalloproteins, metalloenzymes, metal-containing and metal-binding drugs; in addition, they have a remarkable structural diversity and potential therapeutic and diagnostic applications. In recent years, the unique properties of metal-based compounds have tended to offer advantages in the discovery and development of new drugs. Additionally, the effects of metals can be highly specific and can be modulated to recognize specific metal–macromolecule interactions and to modify a number of properties including the charge, lipophilicity, lability, shapes and redox potentials. Much attention has focused on designing new structures with the desired composition and properties, e.g., coordination complexes and supramolecular structures, as well as advanced nanomaterials with improved pharmacological properties and a broader range of activity.

Pharmacologically active metal-based compounds have received great interest over the last several decades; some of these papers have been successfully published in the first edition of this Special Issue “Rational Design of Pharmacologically Active Metal-Based Compounds”. A second volume has been launched to continue the discussion of this multidisciplinary field with an emphasis on rational design, theoretical, analytical and physicochemical drug discovery strategies related to biologically relevant applications.

Prof. Dr. Irena Kostova
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. Inorganics 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 2200 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

  • metal-based drugs
  • nanomaterials
  • design and synthetic strategies
  • theoretical and experimental characterization
  • biological evaluation
  • pharmacological properties
  • mechanism of action
  • structure–activity relationship

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Related Special Issue

Published Papers (2 papers)

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Research

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20 pages, 1754 KB  
Article
Synthesis and Biological Evaluation of Novel Mixed-Ligand 99mTc-Labeled Anthraquinone Complexes as Potential DNA-Targeted Imaging Agents
by Theofanis Matthaios Migkos, Pigi Glykofridi, Georgios Paparidis, George Psomas, Ioannis S. Vizirianakis, Catherine Gabriel, Dimosthenis Sarigiannis, Ioannis Iakovou and Dionysia Papagiannopoulou
Inorganics 2025, 13(11), 368; https://doi.org/10.3390/inorganics13110368 - 3 Nov 2025
Viewed by 1112
Abstract
Anthraquinones are molecules with numerous biological properties that can act as DNA intercalators and topoisomerase IIa inhibitors. In this work, the development of technetium-99m radiotracers was pursued via the technetium-tricarbonyl “2 + 1” mixed-ligand approach, fac-[99mTc][TcI(CO)3(NN′)(N)] [...] Read more.
Anthraquinones are molecules with numerous biological properties that can act as DNA intercalators and topoisomerase IIa inhibitors. In this work, the development of technetium-99m radiotracers was pursued via the technetium-tricarbonyl “2 + 1” mixed-ligand approach, fac-[99mTc][TcI(CO)3(NN′)(N)]+, with a (N,N′) bidentate chelator and a N co-ligand. In one approach, the ligands used were 2,2′-bipyridine (bpy) and N-functionalized-imidazole, where imidazole was conjugated to an anthraquinone moiety. In the other approach, 2-picolylamine and imidazole were used as the mixed-ligand system, where picolylamine was conjugated to an anthraquinone moiety. The synthesis of the ligands was achieved by reaction of 2-picolylamine with a suitably functionalized anthraquinone (Aqpa) or anthrapyrazole (Appa) and imidazole with a suitably functionalized anthraquinone (Aqim). The rhenium reference compounds, fac-[ReI(CO)3(bpy)(Aqim)]+ with bpy as a bidentate chelator and fac-[ReI(CO)3(Aqpa or Appa)(Im)]+, with imidazole (Im) as a co-ligand, were synthesized and characterized with spectroscopic methods. The radiotracer technetium-99m complexes fac-[99mTc][Tc(CO)3(bpy)(Aqim)]+ and fac-[99mTc][Tc(CO)3(Aqpa or Appa)(Im)]+ were prepared and characterized with standard methods. The purified radiotracers displayed high stability (≥90%) after incubation 24 h in 1 mM L-histidine or rat plasma. The tracers’ cell uptake was evaluated in vitro in CT-26 cells, and their pharmacokinetic properties and tumor uptake were evaluated in vivo in CT26-tumor-bearing mice. The “2 + 1” technetium-tricarbonyl approach leads to in vitro stable tracers, and this mixed-ligand system shows promise for further evaluation. Full article
(This article belongs to the Special Issue Rational Design of Pharmacologically Active Metal-Based Compounds, 2nd Edition)
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Review

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32 pages, 2610 KB  
Review
Recent Trends in the Design of Ruthenium Homometallic Polynuclear Complexes with Bioactive Ligands for Cancer Treatment
by Irena Kostova
Inorganics 2025, 13(12), 380; https://doi.org/10.3390/inorganics13120380 - 22 Nov 2025
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Abstract
Significant efforts have been devoted to discovering novel metal-based complexes with better cytotoxicity and specificity to tumor cells. Within the range of complexes studied for cytotoxic activity, Ru complexes have gained significant attention as one of the most promising classes of compounds offering [...] Read more.
Significant efforts have been devoted to discovering novel metal-based complexes with better cytotoxicity and specificity to tumor cells. Within the range of complexes studied for cytotoxic activity, Ru complexes have gained significant attention as one of the most promising classes of compounds offering advantages such as good scaffolds for the construction of new bioactive molecules with a variety of ligands. Ruthenium-based compounds demonstrate efficient penetration into cancer cells and show affinity for DNA binding with antitumor mechanisms, other than those of cisplatin. They were identified as perfect chemotherapeutics for cancer treatment due to their good tolerance by normal cells, negligible toxic effects and stronger activity towards Pt-drug-resistant tumor cell lines. Ru-based complexes may interact with multiple targets and show selective accumulation in cancer cells, which enhances their therapeutic potential. In recent years, the design of polynuclear complexes has aroused considerable interest in drug discovery research. The strategy to incorporate two or more metal centers into one precise molecular structure may result in better cytotoxic activity compared to the mononuclear precursors. That is why ruthenium-based multinuclear anticancer organometallic and complex compounds have attracted lots of attention. The objective of the current review is to highlight the key results obtained in research on ruthenium complexes, presenting the up-to-date advances of multinuclear homometallic ruthenium complexes as promising anticancer candidates. The reported outcomes shed new light on the fundamental biological interactions and antineoplastic modes of action of ruthenium-based complexes and organometallic compounds as well as significant information for the prediction of novel anticancer drugs. Full article
(This article belongs to the Special Issue Rational Design of Pharmacologically Active Metal-Based Compounds, 2nd Edition)
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