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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: 1 February 2025 | Viewed by 8902

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

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Keywords

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

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Published Papers (7 papers)

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Research

23 pages, 7087 KiB  
Article
An Unprecedented Tridentate-Bridging Coordination Mode of Permanganate Ions: The Synthesis of an Anionic Coordination Polymer—[CoIII(NH3)6]n[(K(κ1-Cl)2(μ2,2′,2″-(κ3-O,O′,O″-MnO4)2)n∞]—Containing Potassium Central Ion and Chlorido and Permanganato Ligands
by László Kótai, Kende Attila Béres, Attila Farkas, Berta Barta Holló, Vladimir M. Petruševski, Zoltán Homonnay, László Trif, Fernanda Paiva Franguelli and Laura Bereczki
Molecules 2024, 29(18), 4443; https://doi.org/10.3390/molecules29184443 - 19 Sep 2024
Viewed by 1200
Abstract
A unique compound (compound 1) with structural features including an unprecedented tridentate-bridging coordination mode of permanganate ions and an eight-coordinated (rhombohedral) κ1-chlorido and tridentate permanganato ligand in a potassium complex containing coordination polymer (CoIII(NH3)6] [...] Read more.
A unique compound (compound 1) with structural features including an unprecedented tridentate-bridging coordination mode of permanganate ions and an eight-coordinated (rhombohedral) κ1-chlorido and tridentate permanganato ligand in a potassium complex containing coordination polymer (CoIII(NH3)6]n[(K(κ1-Cl)2(μ2,2′,2″-(κ3-O,O′,O″-MnO4)2)n∞) with isolated regular octahedral hexamminecobalt(III) cation was synthesized with a yield of >90%. The structure was found to be stabilized by mono and bifurcated N-H∙∙∙Cl and N-H∙∙∙O (bridging and non-bridging) hydrogen bonds. Detailed spectroscopic (IR, far-IR, and Raman) studies and correlation analysis were performed to assign all vibrational modes. The existence of a resonance Raman effect of compound 1 was also observed. The thermal decomposition products at 500 °C were found to be tetragonal nano-CoMn2O4 spinel with 19–25 nm crystallite size and KCl. The decomposition intermediates formed in toluene at 110 °C showed the presence of a potassium- and chloride-containing intermediates combined into KCl during aqueous leaching, together with the formation of cobalt(II) nitrate hexahydrate. This means that the CoIII–CoII redox reaction and the complete decomposition of the permanganate ions occurred in the first decomposition step, with a partial oxidation of ammonia into nitrate ions. Full article
(This article belongs to the Special Issue Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes)
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13 pages, 5211 KiB  
Article
Thermodynamic Studies of Complexes in Cu(II)/Uridine-5′-Diphosphoglucuronic Acid System
by Klaudia Stachowiak, Michal Zabiszak, Jakub Grajewski, Anna Teubert, Anna Bajek and Renata Jastrzab
Molecules 2024, 29(15), 3695; https://doi.org/10.3390/molecules29153695 - 4 Aug 2024
Viewed by 1061
Abstract
A binary system of uridine-5′-diphosphoglucuronic acid with copper (II) ions was studied. Potentiometric studies in aqueous solutions using computer data analysis were carried out. The pH of dominance, the overall stability constants (logβ), and the equilibrium constants of the formation reaction [...] Read more.
A binary system of uridine-5′-diphosphoglucuronic acid with copper (II) ions was studied. Potentiometric studies in aqueous solutions using computer data analysis were carried out. The pH of dominance, the overall stability constants (logβ), and the equilibrium constants of the formation reaction (logKe) were determined for each complex compound formed in the studied system. Spectroscopic studies were carried out to determine the mode of coordination in the compounds studied. Cytotoxicity and metabolic activity tests of the compounds obtained showed an increase in the biological activity of the complexes tested against the free ligand. The current research may contribute to the knowledge of complex compounds of biomolecules found in the human body and may also contribute to the characterization of a group of complex compounds with potential anticancer properties. Full article
(This article belongs to the Special Issue Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes)
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18 pages, 2265 KiB  
Article
Impact of Anchoring Groups on the Photocatalytic Performance of Iridium(III) Complexes and Their Toxicological Analysis
by Xiao Yao, Linyu Fan, Qian Zhang, Chaoqun Zheng, Xue Yang, Yisang Lu and Yachen Jiang
Molecules 2024, 29(11), 2564; https://doi.org/10.3390/molecules29112564 - 30 May 2024
Viewed by 941
Abstract
Three different iridium(III) complexes, labelled as Ir1–Ir3, each bearing a unique anchoring moiety (diethyl [2,2′-bipyridine]-4,4′-dicarboxylate, tetraethyl [2,2′-bipyridine]-4,4′-diylbis(phosphonate), or [2,2′-biquinoline]-4,4′-dicarboxylic acid), were synthesized to serve as photosensitizers. Their electrochemical and photophysical characteristics were systematically investigated. ERP measurements were employed to elucidate [...] Read more.
Three different iridium(III) complexes, labelled as Ir1–Ir3, each bearing a unique anchoring moiety (diethyl [2,2′-bipyridine]-4,4′-dicarboxylate, tetraethyl [2,2′-bipyridine]-4,4′-diylbis(phosphonate), or [2,2′-biquinoline]-4,4′-dicarboxylic acid), were synthesized to serve as photosensitizers. Their electrochemical and photophysical characteristics were systematically investigated. ERP measurements were employed to elucidate the impact of the anchoring groups on the photocatalytic hydrogen generation performance of the complexes. The novel iridium(III) complexes were integrated with platinized TiO2 (Pt–TiO2) nanoparticles and tested for their ability to catalyze hydrogen production under visible light. A H2 turnover number (TON) of up to 3670 was obtained upon irradiation for 120 h. The complexes with tetraethyl [2,2′-bipyridine]-4,4′-diylbis(phosphonate) anchoring groups were found to outperform those bearing other moieties, which may be one of the important steps in the development of high-efficiency iridium(III) photosensitizers for hydrogen generation by water splitting. Additionally, toxicological analyses found no significant difference in the toxicity to luminescent bacteria of any of the present iridium(III) complexes compared with that of TiO2, which implies that the complexes investigated in this study do not pose a high risk to the aquatic environment compared to TiO2. Full article
(This article belongs to the Special Issue Synthesis, Structure, Molecular Modeling, and Bioactivity of Metal Complexes)
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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
Cited by 1 | Viewed by 1114
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
Cited by 1 | Viewed by 1268
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
Cited by 1 | Viewed by 1333
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 1211
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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