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Molecules
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Metals in Action: Metal Complexes of Biomimetic and Biological Ligands
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Metals in Action: Metal Complexes of Biomimetic and Biological Ligands

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

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 7389

Special Issue Editor

Dr. Silvia Angelova

E-Mail Website
Guest Editor
Institute of Optical Materials and Technologies "Acad. Jordan Malinowski", Bulgarian Academy of Sciences, Sofia, Bulgaria
Interests: molecular design; computational chemistry; computational biochemistry; molecular structure; functional molecules; host-guest complexation; tautomerism

Special Issue Information

Dear Colleagues,

Metals, as well as organic molecules of different origins, are important ingredients in life. They function as crucial components in various processes. The study of these functions using the knowledge and methods of inorganic/organic chemistry has progressed remarkably in recent decades, but the detailed mechanisms of action of the metal ions still remain enigmatic in numerous cases. Metal complexes with ligands that mimic the coordination environment encountered in natural systems may play a decisive role in the understanding of biochemical processes. Therefore, experimental and theoretical studies delineating the key determinants of the metal ion–ligand recognition process and the effect of various factors on the metal ion–ligand interactions are welcome for submission to this Special Issue. Studies on the therapeutic potential of metal ions are also highly welcome.

Dr. Silvia Angelova
Guest Editor

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Keywords

  • metal complexes
  • biomimetic ligands
  • metal ions in biological systems
  • biometals
  • metallodrugs
  • physical chemistry
  • coordination chemistry

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Published Papers (3 papers)

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Research

15 pages, 4450 KiB  
Article
Metal-Assisted Complexation of Fluorogenic Dyes by Cucurbit[7]uril and Cucurbit[8]uril: A DFT Evaluation of the Key Factors Governing the Host–Guest Recognition
by Nikoleta Kircheva, Stefan Dobrev, Lyubima Dasheva, Valya Nikolova, Silvia Angelova and Todor Dudev
Molecules 2023, 28(4), 1540; https://doi.org/10.3390/molecules28041540 - 5 Feb 2023
Cited by 7 | Viewed by 2588
Abstract
With the emergence of host-guest systems, a novel branch of complexation chemistry has found wide application in industries such as food, pharmacy, medicine, environmental protection and cosmetics. Along with the extensively studied cyclodextrins and calixarenes, the innovative cucurbiturils (CB) have enjoyed increased popularity [...] Read more.
With the emergence of host-guest systems, a novel branch of complexation chemistry has found wide application in industries such as food, pharmacy, medicine, environmental protection and cosmetics. Along with the extensively studied cyclodextrins and calixarenes, the innovative cucurbiturils (CB) have enjoyed increased popularity among the scientific community as they possess even better qualities as cavitands as compared to the former molecules. Moreover, their complexation abilities could further be enhanced with the assistance of metal cations, which can interestingly exert a dual effect on the complexation process: either by competitively binding to the host entity or cooperatively associating with the CB@guest structures. In our previous work, two metal species (Mg2+ and Ga3+) have been found to bind to CB molecules in the strongest fashion upon the formation of host–guest complexes. The current study focuses on their role in the complex formation with three dye molecules: thiazole orange, neutral red, and thioflavin T. Various key factors influencing the process have been recognized, such as pH and the dielectric constant of the medium, the cavity size of the host, Mn+ charge, and the presence/absence of hydration shell around the metal cation. A well-calibrated DFT methodology, solidly based and validated and presented in the literature experimental data, is applied. The obtained results shed new light on several aspects of the cucurbituril complexation chemistry. Full article
(This article belongs to the Special Issue Metals in Action: Metal Complexes of Biomimetic and Biological Ligands)
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19 pages, 8709 KiB  
Article
Dinuclear vs. Mononuclear Copper(II) Coordination Species of Tylosin and Tilmicosin in Non-Aqueous Solutions
by Ivayla Pantcheva, Radoslava Stamboliyska, Nikolay Petkov, Alia Tadjer, Svetlana Simova, Radostina Stoyanova, Rositza Kukeva and Petar Dorkov
Molecules 2022, 27(12), 3899; https://doi.org/10.3390/molecules27123899 - 17 Jun 2022
Cited by 2 | Viewed by 2103
Abstract
The veterinary 16-membered macrolide antibiotics tylosin (HTyl, 1a) and tilmicosin (HTilm, 1b) react with copper(II) ions in acetone at metal-to-ligand molar ratio of 1:2 to form blue (2) or green (3) metal(II) coordination species, containing nitrate or [...] Read more.
The veterinary 16-membered macrolide antibiotics tylosin (HTyl, 1a) and tilmicosin (HTilm, 1b) react with copper(II) ions in acetone at metal-to-ligand molar ratio of 1:2 to form blue (2) or green (3) metal(II) coordination species, containing nitrate or chloride anions, respectively. The complexation processes and the properties of 2–3 were studied by an assortment of physicochemical techniques (UV-Vis, EPR, NMR, FTIR, elemental analysis). The experimental data revealed that the main portion of copper(II) ions are bound as neutral EPR-silent dinuclear complexes of composition [Cu2(µ-NO3)2L2] (2a–b) and [Cu2(µ-Cl)2Cl2(HL)2] (3a–b), containing impurities of EPR-active mono-species [Cu(NO3)L] (2a’–b’) and [CuCl2(HL)] (3a’–b’). The possible structural variants of the dinuclear- and mono-complexes were modeled by the DFT method, and the computed spectroscopic parameters of the optimized constructs were compared to those measured experimentally. Using such a combined approach, the main coordination unit of the macrolides, involved in the complex formation, was defined to be their mycaminosyl substituent, which acts as a terminal ligand in a bidentate mode through the tertiary nitrogen atom and the oxygen from a deprotonated (2) or non-dissociated (3) hydroxyl group, respectively. Full article
(This article belongs to the Special Issue Metals in Action: Metal Complexes of Biomimetic and Biological Ligands)
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10 pages, 2278 KiB  
Communication
Fluorescent Immunoassay with a Copper Polymer as the Signal Label for Catalytic Oxidation of O-Phenylenediamine
by Yunxiao Feng, Gang Liu, Chunhuan Zhang, Jinrui Li, Yuanyuan Li and Lin Liu
Molecules 2022, 27(12), 3675; https://doi.org/10.3390/molecules27123675 - 8 Jun 2022
Cited by 3 | Viewed by 1832
Abstract
This work suggested that Cu2+ ion coordinated by the peptide with a histidine (His or H) residue in the first position from the free N-terminal reveals oxidase-mimicking activity. A biotinylated polymer was prepared by modifying His residues on the side chain amino [...] Read more.
This work suggested that Cu2+ ion coordinated by the peptide with a histidine (His or H) residue in the first position from the free N-terminal reveals oxidase-mimicking activity. A biotinylated polymer was prepared by modifying His residues on the side chain amino groups of lysine residues (denoted as KH) to chelate multiple Cu2+ ions. The resulting biotin-poly-(KH-Cu)20 polymer with multiple catalytic sites was employed as the signal label for immunoassay. Prostate specific antigen (PSA) was determined as the model target. The captured biotin-poly-(KH-Cu)20 polymer could catalyze the oxidation of o-phenylenediamine (OPD) to produce fluorescent 2,3-diaminophenazine (OPDox). The signal was proportional to PSA concentration from 0.01 to 2 ng/mL, and the detection limit was found to be eight pg/mL. The high sensitivity of the method enabled the assays of PSA in real serum samples. The work should be valuable for the design of novel biosensors for clinical diagnosis. Full article
(This article belongs to the Special Issue Metals in Action: Metal Complexes of Biomimetic and Biological Ligands)
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