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Molecules
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Supramolecular and Coordination Metal-Based Molecules for Biomedical Applications
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Supramolecular and Coordination Metal-Based Molecules for Biomedical Applications

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

Deadline for manuscript submissions: 31 July 2024 | Viewed by 4408

Special Issue Editors

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
Prof. Dr. Ali Akbar Saboury

E-Mail Website
Guest Editor
Institute of Biochemistry and Biophysics, University of Tehran, Tehran 1417614335, Iran
Interests: protein stability; protein ligand binding; biothermodynamic; enzyme inhibition; titration microcalorimetry; amyloid; amyloidogenic proteins; fibrillation

Special Issue Information

Dear Colleagues,

The development and application of supramolecular and coordination chemistry to medicine is an emerging field, with novel therapeutic and diagnostic supramolecular and coordination metal-based systems now impacting medical practice. Significant attention has focused on the design of new structures with desired composition and properties, e.g., supramolecular coordination complexes constructed using various metal ions and numerous multidentate ligands as well as advanced nanomaterials with improved pharmacological properties and a broader range of activity. The application of new methodologies and theoretical approaches in drug discovery is beneficial for the development of bioactive supramolecular and coordination complexes as therapeutics and diagnostics through the mutual efforts of chemists, biologists and experts in pharmacology, photophysics, bioimaging, etc. 

This Special Issue, entitled “Supramolecular and Coordination Metal-Based Molecules for Biomedical Applications”, will focus on recent advances in this multidisciplinary field with an emphasis on rational design, theoretical, analytical and physicochemical drug discovery strategies related to the biologically relevant applications of a variety of compounds with improved efficiency. This Issue aims to review and critically discuss current developments in the field and to provide the reader with an up-to-date overview of this fascinating research area. Original research articles, short communications and reviews highlighting the latest advances in the field will be considered for publication. 

Prof. Dr. Irena Kostova
Prof. Dr. Ali Akbar Saboury
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

  • supramolecular chemistry
  • coordination chemistry
  • metal-based drugs
  • nanomaterials
  • drug discovery strategies
  • synthetic methodologies and characterization
  • pharmacological activity
  • structure–activity relationship

Published Papers (4 papers)

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Research

12 pages, 942 KiB  
Article
Design, Synthesis, and Characterization of an Amphiphilic Lipoic Acid-Based Ru(III) Complex as a Versatile Tool for the Functionalization of Different Nanosystems
by Claudia Riccardi, Chiara Platella, Domenica Musumeci and Daniela Montesarchio
Molecules 2023, 28(15), 5775; https://doi.org/10.3390/molecules28155775 - 31 Jul 2023
Viewed by 676
Abstract
Ru-based chemotherapy is emerging as an effective alternative to the well-established Pt-based one, typically associated with high toxicity. In this context, our recent efforts were devoted to the preparation of nucleolipid-based Ru(III) complexes able to form, under physiological conditions, supramolecular aggregates which can [...] Read more.
Ru-based chemotherapy is emerging as an effective alternative to the well-established Pt-based one, typically associated with high toxicity. In this context, our recent efforts were devoted to the preparation of nucleolipid-based Ru(III) complexes able to form, under physiological conditions, supramolecular aggregates which can efficiently prevent metal deactivation and convey Ru(III) inside the cells where it exerts its activity. Within an interdisciplinary program for the development of multifunctional nanoparticles for theranostic applications, we here report the design, synthesis, and characterization of a novel functionalized Ru(III) salt, carrying a lipoic acid moiety in the nucleolipid-based scaffold to allow its incorporation onto metal-based nanoparticles. Full article
(This article belongs to the Special Issue Supramolecular and Coordination Metal-Based Molecules for Biomedical Applications)
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19 pages, 3061 KiB  
Article
Experimental IR, Raman, and UV-Vis Spectra DFT Structural and Conformational Studies: Bioactivity and Solvent Effect on Molecular Properties of Methyl-Eugenol
by Rohit Kumar Yadav, Bhoopendra Yadav, R. A. Yadav and Irena Kostova
Molecules 2023, 28(14), 5409; https://doi.org/10.3390/molecules28145409 - 14 Jul 2023
Cited by 2 | Viewed by 892
Abstract
Structural, conformational, and spectroscopic investigations of methyl-eugenol were made theoretically at the B3LYP-6-311++G**level. Experimental IR, Raman, and UV-vis spectra were investigated and analyzed in light of the computed quantities. Conformational analysis was carried out with the help of total energy vs. dihedral angle [...] Read more.
Structural, conformational, and spectroscopic investigations of methyl-eugenol were made theoretically at the B3LYP-6-311++G**level. Experimental IR, Raman, and UV-vis spectra were investigated and analyzed in light of the computed quantities. Conformational analysis was carried out with the help of total energy vs. dihedral angle curves for different tops, yielding 21 stable conformers, out of which only two have energies below the room temperature relative to the lowest energy conformer. The effect of the solvent on different molecular characteristics was investigated theoretically. MEP and HOMO-LUMO analysis were carried out and barrier heights and bioactivity scores were determined. The present investigation suggests that the molecule has three active sites with moderate bioactivity. The solvent–solute interaction is found to be dominant in the vicinity of the methoxy moieties. Full article
(This article belongs to the Special Issue Supramolecular and Coordination Metal-Based Molecules for Biomedical Applications)
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13 pages, 4232 KiB  
Article
New Hydrophilic Derivatives of Lasalocid and Their Complexes with Selected Metal Cations
by Monika Papsdorf and Radosław Pankiewicz
Molecules 2023, 28(13), 5114; https://doi.org/10.3390/molecules28135114 - 29 Jun 2023
Cited by 1 | Viewed by 662
Abstract
Two new esters of lasalocid, that are more hydrophilic, with glucose (LasGlu) and xylitol (LasX), have been synthesized, and their complexation of monovalent cations has been studied by various spectrometric and spectroscopic methods, such as ESI mass spectrometry, 1H, 13C NMR [...] Read more.
Two new esters of lasalocid, that are more hydrophilic, with glucose (LasGlu) and xylitol (LasX), have been synthesized, and their complexation of monovalent cations has been studied by various spectrometric and spectroscopic methods, such as ESI mass spectrometry, 1H, 13C NMR and FT-IR. Analyses of the results confirmed the synthesis of new esters with good yields. In order to carry out further studies, it was necessary to purify them using “flash“ liquid chromatography. It was confirmed that the newly obtained molecules, as well as their complexes with lithium, sodium and potassium cations, were stabilized by a strong system of intramolecular hydrogen bonds. It was found that the hydroxyl groups of esters derived from xylitol and glucose were also involved in the complexation of cations. The results of the PM6 semiempirical calculations permitted determination of the heat of formation (HOF), and visualization of the structure of the new esters and their complexes with the cations studied. All computation results are in agreement with the spectroscopic data. Full article
(This article belongs to the Special Issue Supramolecular and Coordination Metal-Based Molecules for Biomedical Applications)
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29 pages, 4605 KiB  
Article
Mechanistic Studies of Arene–Ruthenium(II) Complexes with Carbothioamidopyrazoles as Alternative Cancer Drugs
by Paweł Hikisz, Ewelina Namiecińska, Piotr Paneth and Elzbieta Budzisz
Molecules 2023, 28(9), 3969; https://doi.org/10.3390/molecules28093969 - 08 May 2023
Cited by 3 | Viewed by 1659
Abstract
Arene–ruthenium(II) complexes with carbothioamidopyrazoles at the C-2 and C-5 positions have been recognized as chemotherapeutic agent alternatives to cisplatin and its oxaliplatin analogs. The aim of this study was to continue research on the biological aspect of arene–ruthenium(II) complexes and their anticancer activity. [...] Read more.
Arene–ruthenium(II) complexes with carbothioamidopyrazoles at the C-2 and C-5 positions have been recognized as chemotherapeutic agent alternatives to cisplatin and its oxaliplatin analogs. The aim of this study was to continue research on the biological aspect of arene–ruthenium(II) complexes and their anticancer activity. The present paper includes an additional 12 new tumor cells, analyzed by MTT, and employs a series of extended bioassays to better understand their potential mechanism of antitumor activity. The following tests were conducted: membrane permeability studies, intramolecular reactive oxygen and nitrogen species (ROS/RNS) assays, mitochondrial potential changes, DNA analysis by comet assay using the electrophoresis method, measurement of cleaved PARP protein levels, and determination of apoptotic and necrotic cell fractions by fluorescence microscopy. Additionally, the article presents lipophilicity studies based on RP-TLC and molecular docking studies. We hope that the presented data will prove useful in practical treatment, especially for patients with cancer. Full article
(This article belongs to the Special Issue Supramolecular and Coordination Metal-Based Molecules for Biomedical Applications)
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