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Coordination Compounds as Diagnostic, Therapeutic and Theranostic Agents
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Coordination Compounds as Diagnostic, Therapeutic and Theranostic Agents

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: 20 September 2024 | Viewed by 1480

Special Issue Editors

Dr. Luca Conti

E-Mail Website
Guest Editor
Department of Chemistry “Ugo Schiff”, Università degli Studi di Firenze, via della Lastruccia 3-13, 50019 Sesto Fiorentino, Italy
Interests: supramolecular chemistry; ruthenium polypyridyl complexes; inorganic synthesis; photodynamic therapy (PDT); photoactivated chemotherapy (PACT); fluorescent compounds
Special Issues, Collections and Topics in MDPI journals
Dr. Claudia Giorgi

E-Mail Website
Guest Editor
Department of Chemistry “Ugo Schiff”, University of Florence, Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy
Interests: inorganic chemistry

Special Issue Information

Dear Colleagues,

Since the serendipitous discovery of the antitumoral properties of cisplatin, much interest has been devoted to the use of transition metal complexes for application in the biomedical field. The rich and varied chemical-physical repertoire of this class of compounds confers to them promising features as therapeutic agents, by virtue of many different mechanisms of action. In this respect, of particular relevance are photoresponsive metal-based drugs in the so-called photodynamic therapy (PDT) or photoactivated chemotherapy (PACT), which have attracted increasing interest in the development of novel anticancer agents, due to the chance to control the drug-activation by using light, overcoming the common dose-limiting side effects occurring with standard therapeutics. Besides the therapeutic properties, the versatility of this class of compounds makes them also suitable for the diagnosis of diseases, as luminescent probes for biomolecules or through diagnostic imaging modalities such as positron emission tomography (PET) and magnetic resonance imaging (MRI). Moreover, coordination compounds can integrate both imaging and biological activities in a single molecular entity, paving the way for the development of intriguing theranostic tools with a high potential for clinical translation.

The aim of this special issue of the International Journal of Molecular Sciences is to explore the latest progresses in the design of coordination compounds for diagnostic and/or therapeutic uses. Original research articles and review papers that deal with the understanding of properties of coordination compounds in a biological context, their imaging modalities or focus on systems with theranostic features are particularly welcomed by this issue.

Dr. Luca Conti
Dr. Claudia Giorgi
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • coordination compounds
  • luminescence
  • anticancer agents
  • antibacterial agents

Published Papers (1 paper)

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Research

18 pages, 4268 KiB  
Article
Incorporation of N7-Platinated Guanines into Thermus Aquaticus (Taq) DNA Polymerase: Atomistic Insights from Molecular Dynamics Simulations
by Federica De Castro, Giada Ciardullo, Francesco Paolo Fanizzi, Mario Prejanò, Michele Benedetti and Tiziana Marino
Int. J. Mol. Sci. 2023, 24(12), 9849; https://doi.org/10.3390/ijms24129849 - 07 Jun 2023
Cited by 3 | Viewed by 1163
Abstract
In this work, we elucidated some key aspects of the mechanism of action of the cisplatin anticancer drug, cis-[Pt(NH3)2Cl2], involving direct interactions with free nucleotides. A comprehensive in silico molecular modeling analysis was conducted to compare [...] Read more.
In this work, we elucidated some key aspects of the mechanism of action of the cisplatin anticancer drug, cis-[Pt(NH3)2Cl2], involving direct interactions with free nucleotides. A comprehensive in silico molecular modeling analysis was conducted to compare the interactions of Thermus aquaticus (Taq) DNA polymerase with three distinct N7-platinated deoxyguanosine triphosphates: [Pt(dien)(N7-dGTP)] (1), cis-[Pt(NH3)2Cl(N7-dGTP)] (2), and cis-[Pt(NH3)2(H2O)(N7-dGTP)] (3) {dien = diethylenetriamine; dGTP = 5′-(2′-deoxy)-guanosine-triphosphate}, using canonical dGTP as a reference, in the presence of DNA. The goal was to elucidate the binding site interactions between Taq DNA polymerase and the tested nucleotide derivatives, providing valuable atomistic insights. Unbiased molecular dynamics simulations (200 ns for each complex) with explicit water molecules were performed on the four ternary complexes, yielding significant findings that contribute to a better understanding of experimental results. The molecular modeling highlighted the crucial role of a specific α-helix (O-helix) within the fingers subdomain, which facilitates the proper geometry for functional contacts between the incoming nucleotide and the DNA template needed for incorporation into the polymerase. The analysis revealed that complex 1 exhibits a much lower affinity for Taq DNA polymerase than complexes 2–3. The affinities of cisplatin metabolites 2–3 for Taq DNA polymerase were found to be quite similar to those of natural dGTP, resulting in a lower incorporation rate for complex 1 compared to complexes 2–3. These findings could have significant implications for the cisplatin mechanism of action, as the high intracellular availability of free nucleobases might promote the competitive incorporation of platinated nucleotides over direct cisplatin attachment to DNA. The study’s insights into the incorporation of platinated nucleotides into the Taq DNA polymerase active site suggest that the role of platinated nucleotides in the cisplatin mechanism of action may have been previously underestimated. Full article
(This article belongs to the Special Issue Coordination Compounds as Diagnostic, Therapeutic and Theranostic Agents)
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