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Inorganics
Special Issues
Metal Complexes Containing Bioactive Ligands: Structure and Biological Evaluation
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Metal Complexes Containing Bioactive Ligands: Structure and Biological Evaluation

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Bioinorganic Chemistry".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 2299

Special Issue Editor

Dr. Dušan Dimić

E-Mail Website
Guest Editor
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia
Interests: transition metal complexes; DFT; noncovalent interactions; DNA and protein binding affinity; spectroscopic characterization; antioxidants; free radicals
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Bioactive ligands are compounds with high selectivity and reactivity towards free radicals, cancer cell lines, bacteria, viruses, fungi, etc. Organometallic compounds, containing Cu, Fe, Zn, Pd, Sn, Ni, and Ru ions and bioactive ligands, also show prominent biological activities. Computational chemistry, in the first line Density Functional Theory, is an inseparable tool in the prediction of their stability, synthetic reactions’ pathways, and assignation of spectra, as well as in the study of inter- and intramolecular interactions. On the other hand, Molecular Docking and Molecular Dynamics are important for the investigation of the interactions of these compounds with important biomolecules, such as proteins, lipids, and DNA. Based on known biological activity, toxicity, and physicochemical properties, Quantitative Structure-Activity Studies (QSAR) can be applied for the prediction of the properties of theoretically developed or synthesized compounds.

This Special Issue aims to illuminate and present modern synthetic procedures used for the chemical modification of bioactive compounds, with a clear outline of the mechanism of modification and complete chemical characterization of intermediates and products. This research topic also covers the theoretical methods used for the prediction of the reaction mechanism, stability of compounds, complexation modes, and interactions through DFT, Natural Bond Orbital, and Quantum Theory of Atoms in Molecules Analyses. Articles, including those on Molecular Docking and Molecular Dynamics and SARS studies, are also welcome if they include the prediction of the physicochemical properties, binding modes, toxicity, or biological activity of compounds based on natural products and their transition metal complexes.

Dr. Dušan Dimić
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. Inorganics is an international peer-reviewed open access monthly 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 2200 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

  • bioactive ligands
  • transition metal complexes
  • dft
  • molecular dynamics
  • cytotoxicity
  • antioxidant activity

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Published Papers (2 papers)

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Research

14 pages, 5173 KiB  
Article
Synthesis, Characterization, and Cytotoxicity Research of Sulfur-Containing Metal Complexes
by Yanting Yang, Danqin Li and Mei Luo
Inorganics 2025, 13(1), 26; https://doi.org/10.3390/inorganics13010026 - 17 Jan 2025
Cited by 1 | Viewed by 853
Abstract
In this experiment, the excellent coordination ability of sulfur-containing ligands was utilized. Diphenylacetyl disulfide and 3,3′-diaminodiphenyl sulfone were selected as ligands, and Cu(NO3)2·3H2O, Ni(NO3)2·6H2O and ZnCl2 were reacted under one-pot [...] Read more.
In this experiment, the excellent coordination ability of sulfur-containing ligands was utilized. Diphenylacetyl disulfide and 3,3′-diaminodiphenyl sulfone were selected as ligands, and Cu(NO3)2·3H2O, Ni(NO3)2·6H2O and ZnCl2 were reacted under one-pot conditions to synthesize three mononuclear complexes: [C4H18CuO12S2](I), [C12H18N4NiO11S](II) and [C24H24Cl2N4O4S2Zn](III). Complex (I) belongs to the orthorhombic crystal system with space group Pbca, while complexes (II) and (III) belong to the monoclinic crystal system with space groups P21/n and P2/n. The crystal structure of the complex was determined using X-ray diffraction (XRD). The structure of the complex was analyzed using infrared Fourier transform infrared spectroscopy (FT-IR), ultraviolet–visible spectroscopy (UV–Vis), nuclear magnetic resonance (NMR), and electrospray mass spectrometry (ESI-MS), and the thermal stability and composition of the complex were detected via thermogravimetry (TGA). In terms of application, the biological activity of complexes (I)–(III) in human cancer cell lines (lung cancer A549, liver cancer SMMC-7721, breast cancer MDA-MB-231, and colon cancer SW480) was tested using the MTS method. The results showed that complex (II) had a good inhibitory effect on breast cancer MDA-MB-231. Full article
(This article belongs to the Special Issue Metal Complexes Containing Bioactive Ligands: Structure and Biological Evaluation)
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24 pages, 8710 KiB  
Article
Structural, Antioxidant, and Protein/DNA-Binding Properties of Sulfate-Coordinated Ni(II) Complex with Pyridoxal-Semicarbazone (PLSC) Ligand
by Violeta Jevtovic, Luka Golubović, Odeh A. O. Alshammari, Munirah Sulaiman Alhar, Tahani Y. A. Alanazi, Aleksandra Radulović, Đura Nakarada, Jasmina Dimitrić Marković, Aleksandra Rakić and Dušan Dimić
Inorganics 2024, 12(11), 280; https://doi.org/10.3390/inorganics12110280 - 30 Oct 2024
Cited by 2 | Viewed by 1066
Abstract
The pyridoxal-semicarbazone (PLSC) ligand and its transition metal complexes have shown significant biological activity. In this contribution, a novel nickel(II)-PLSC complex, [Ni(PLSC)(SO4)(H2O)2], was obtained, and its structure was determined by X-ray crystallographic analysis, FTIR, and UV-VIS spectroscopy. [...] Read more.
The pyridoxal-semicarbazone (PLSC) ligand and its transition metal complexes have shown significant biological activity. In this contribution, a novel nickel(II)-PLSC complex, [Ni(PLSC)(SO4)(H2O)2], was obtained, and its structure was determined by X-ray crystallographic analysis, FTIR, and UV-VIS spectroscopy. The sulfate ion is directly coordinated to the central metal ion. The intermolecular stabilization interactions were examined using Hirshfeld surface analysis. The crystal structure was optimized by a B3LYP functional using two pseudopotentials for nickel(II) (LanL2DZ and def2-TZVP) together with a 6-311++G(d,p) basis set for non-metallic atoms. The experimental and theoretical bond lengths and angles were compared, and the appropriate level of theory was determined. The stabilization interactions within the coordination sphere were investigated by the Quantum Theory of Atoms in Molecules (QTAIM). The antioxidant activity towards hydroxyl and ascorbyl radicals was measured by EPR spectroscopy. The interactions between Human Serum Albumin (HSA) and the complex were examined by spectrofluorimetric titration and a molecular docking study. The mechanism of binding to DNA was analyzed by complex fluorescence quenching, potassium iodide quenching, and ethidium bromide displacement studies in conjunction with molecular docking simulations. Full article
(This article belongs to the Special Issue Metal Complexes Containing Bioactive Ligands: Structure and Biological Evaluation)
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