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Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes
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Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes

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

Deadline for manuscript submissions: 31 August 2024 | Viewed by 2797

Special Issue Editor

Prof. Dr. Teodorico C. Ramalho

E-Mail Website1 Website2
Guest Editor
Department of Chemistry, Federal University of Lavras, P.O. Box 3037, Lavras 37200-000, MG, Brazil
Interests: computational and medicinal chemistry; nanotechnology; solid state spectroscopy with biological and environmental interest
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Bioinorganic and Computational Chemistry have reached a level of maturity and are now considered central scientific disciplines in the pharmaceutical industry. They involve exploring the applications of metal compounds in vital biological mechanisms and pathways, such as biological signaling, molecular recognition, and biocatalysis, in combination with computational contributions to optimize cost-effective synthetic routes and screen extensive databases. Additionally, they entail proposing hypotheses regarding the potential mechanisms of action of drugs in biological systems.

This Special Issue of Molecules is dedicated to showcasing the application of these methods in medicinal computational chemistry. We warmly invite fellow scientists to submit original papers or reviews that will undoubtedly enhance cutting-edge knowledge in this field.

We eagerly welcome submissions, which can take the form of research articles, communications, or comprehensive reviews, providing insights into the present state of the art.

Prof. Dr. Teodorico C. Ramalho
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 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

  • metal complexes
  • organometallic
  • pharmaceutical
  • bioactivity
  • molecular modeling
  • computational chemistry

Published Papers (4 papers)

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Research

16 pages, 3385 KiB  
Article
Coordination Polymer Based on a Triangular Carboxylate Core {Fe(μ3-O)(μ-O2CR)6} and an Aliphatic Diamine
by Vladimir A. Bushuev, Natalia V. Gogoleva, Stanislav A. Nikolaevskii, Sergey V. Novichihin, Dmitriy S. Yambulatov, Mikhail A. Kiskin and Igor L. Eremenko
Molecules 2024, 29(9), 2125; https://doi.org/10.3390/molecules29092125 - 3 May 2024
Viewed by 432
Abstract
Interaction of the pre-organized complex of iron(II) trimethylacetate and 1,10-phenanthroline (phen) [Fe2(piv)4(phen)2] (1) (piv = (Me)3CCO2−)) with 1,6-diaminohexane (dahx) in anhydrous acetonitrile yielded a 1D coordination polymer [Fe3O(piv) [...] Read more.
Interaction of the pre-organized complex of iron(II) trimethylacetate and 1,10-phenanthroline (phen) [Fe2(piv)4(phen)2] (1) (piv = (Me)3CCO2−)) with 1,6-diaminohexane (dahx) in anhydrous acetonitrile yielded a 1D coordination polymer [Fe3O(piv)6(dahx)1.5]n (2) and an organic salt of pivalic acid (H2dahx)(piv)2 (3). The structure of the obtained compounds was determined by single-crystal X-ray diffraction analysis. The phase purity of the complexes was determined by powder X-ray diffraction analysis. According to the single-crystal X-ray analysis, coordination polymer 2 is formed due to the binding of a triangular carboxylate core {Fe3(μ3-O)(μ-piv)6} with an aliphatic diamine ligand. Thermal behavior was investigated for compounds 1 and 2 in an argon atmosphere. Full article
(This article belongs to the Special Issue Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes)
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19 pages, 4883 KiB  
Article
Structural Characterization and Bioactivity of a Titanium(IV)-Oxo Complex Stabilized by Mandelate Ligands
by Barbara Kubiak, Tadeusz Muzioł, Grzegorz Wrzeszcz, Aleksandra Radtke, Patrycja Golińska, Tomasz Jędrzejewski, Sylwia Wrotek and Piotr Piszczek
Molecules 2024, 29(8), 1736; https://doi.org/10.3390/molecules29081736 - 11 Apr 2024
Viewed by 470
Abstract
Research on titanium-oxo complexes (TOCs) is usually focused on their structure and photocatalytic properties. Findings from these investigations further sparked our interest in exploring their potential biological activities. In this study, we focused on the synthesis and structure of a compound with the [...] Read more.
Research on titanium-oxo complexes (TOCs) is usually focused on their structure and photocatalytic properties. Findings from these investigations further sparked our interest in exploring their potential biological activities. In this study, we focused on the synthesis and structure of a compound with the general formula [Ti8O2(OiPr)20(man)4] (1), which was isolated from the reaction mixture of titanium(IV) isopropoxide with mandelic acid (Hman) in a molar ratio of 4:1. The structure (1) was determined using single-crystal X-ray diffraction, while spectroscopic studies provided insights into its physicochemical properties. To assess the potential practical applications of (1), its microcrystals were incorporated into a polymethyl methacrylate (PMMA) matrix, yielding composite materials of the type PMMA + (1) (2 wt.%, 5 wt.%, 10 wt.%, and 20 wt.%). The next stage of our research involved the evaluation of the antimicrobial activity of the obtained materials. The investigations performed demonstrated the antimicrobial activity of pure (1) and its composites (PMMA + (1)) against both Gram-positive and Gram-negative strains. Furthermore, MTT tests conducted on the L929 murine fibroblast cell line confirmed the lack of cytotoxicity of these composites. Our study identified (1) as a promising antimicrobial agent, which is also may be use for producing composite coatings. Full article
(This article belongs to the Special Issue Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes)
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17 pages, 3052 KiB  
Article
Synthesis, Crystal Structures, Genotoxicity, and Antifungal and Antibacterial Studies of Ni(II) and Cd(II) Pyrazole Amide Coordination Complexes
by Amal El Mahdaoui, Smaail Radi, Youssef Draoui, Mohamed El Massaoudi, Sabir Ouahhoud, Abdeslam Asehraou, Nour Eddine Bentouhami, Ennouamane Saalaoui, Redouane Benabbes, Koen Robeyns and Yann Garcia
Molecules 2024, 29(5), 1186; https://doi.org/10.3390/molecules29051186 - 6 Mar 2024
Viewed by 772
Abstract
In this study, we synthesized two coordination complexes based on pyrazole-based ligands, namely 1,5-dimethyl-N-phenyl-1H-pyrazole-3-carboxamide (L1) and 1,5-dimethyl-N-propyl-1H-pyrazole-3-carboxamide (L2), with the aim to investigate bio-inorganic properties. Their crystal structures revealed a mononuclear complex [Ni( [...] Read more.
In this study, we synthesized two coordination complexes based on pyrazole-based ligands, namely 1,5-dimethyl-N-phenyl-1H-pyrazole-3-carboxamide (L1) and 1,5-dimethyl-N-propyl-1H-pyrazole-3-carboxamide (L2), with the aim to investigate bio-inorganic properties. Their crystal structures revealed a mononuclear complex [Ni(L1)2](ClO4)2 (C1) and a dinuclear complex [Cd2(L2)2]Cl4 (C2). Very competitive antifungal and anti-Fusarium activities were found compared to the reference standard cycloheximide. Additionally, L1 and L2 present very weak genotoxicity in contrast to the observed increase in genotoxicity for the coordination complexes C1 and C2. Full article
(This article belongs to the Special Issue Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes)
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16 pages, 2218 KiB  
Article
Reaction of Partially Methylated Polygalacturonic Acid with Iron(III) Chloride and Characterization of a New Mixed Chloride–Polygalacturonate Complex
by László Kótai, Károly Lázár, László Ferenc Kiss and Klára Szentmihályi
Molecules 2024, 29(4), 890; https://doi.org/10.3390/molecules29040890 - 17 Feb 2024
Viewed by 687
Abstract
We have described a new route for the preparation of partially methylated polygalacturonic acid containing hydrolyzed (acidic) and unhydrolyzed (methyl esterified) carboxylate groups in a ratio of 1:1 (PGA, compound 1), and one of its basic FeIII—salts (compound 2) [...] Read more.
We have described a new route for the preparation of partially methylated polygalacturonic acid containing hydrolyzed (acidic) and unhydrolyzed (methyl esterified) carboxylate groups in a ratio of 1:1 (PGA, compound 1), and one of its basic FeIII—salts (compound 2) with a ~1:2 FeIII:GA stoichiometry (GA means galacturonic acid and methylated galacturonic acid units). The partially hydrolyzed pectin was transformed into compound 1 with the use of double ion exchange with a strongly acidic macroreticular sulfonated styrene–divinylbenzene copolymer as a hydrogen ion source. The reaction of compound 1 with FeCl3 resulted in compound 2. Compound 2 has a polymeric nature and contains binuclear FeIII(µ-O)(µ-OH)FeIII core units with two kinds of distorted octahedral iron geometries. The salt-forming acidic and methylated GA units of compound 1 are coordinated to FeIII centers in asymmetric bidentate-chelating and -bridging (via C=O group and glycosidic oxygen) modes, respectively. Two kinds of outer-sphere chloride anions were also detected by XPS in various chemical environments fixed by different sets of hydrogen bonds. We also observed a partial reduction of FeIII into FeII due to the ring-opening of the chain-end GA units of compound 1. This reaction provides a new route to determine the number of chain-ends in compound 2, and with the use of the number of GA units calculated from charge neutrality, the average length of these chains and the average molecular weight were also determined. The average molecular weight of the partially methylated polygalacturonic acid used in the industrial-scale production of commercial anti-anemic iron–polygalacturonate agents was ~50,000 g/mol. Compound 2 was also characterized by IR, Mössbauer, and X-ray photoelectron spectroscopy, and magnetic susceptibility measurements. These results on the structure and average molecular weight of basic iron(III) polygalacturonate provide a tool to design Fe-PGA complexes with tuned iron-releasing properties. Full article
(This article belongs to the Special Issue Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes)
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