Synthesis, Crystal Structures, and Biological Activities of Transition Metal Complexes

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Hybrid and Composite Crystalline Materials".

Deadline for manuscript submissions: 30 August 2025 | Viewed by 1006

Special Issue Editor


E-Mail Website
Guest Editor
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia
Interests: structural characterization of known and novel compounds with antioxidant properties; theoretical (DFT, NBO, QTAIM) analysis of transition metal complexes with bioactive ligands; molecular docking and molecular dynamics studies towards major transport proteins

Special Issue Information

Dear Colleagues,

Bioactive ligands are compounds with notable selectivity and reactivity toward free radicals, cancer cell lines, bacteria, viruses, fungi, and more. These ligands interact with biomolecular targets through various mechanisms, enabling potential therapeutic applications. Their structural adaptability and ability to form stable complexes make them promising candidates for pharmaceutical development. Organometallic compounds, incorporating ions such as Cu, Fe, Zn, Pd, Sn, Ni, and Ru, along with bioactive ligands, exhibit significant biological activities, including antibacterial, anti-inflammatory, antioxidant, and cytotoxic effects.

Computational chemistry—primarily the Density Functional Theory (DFT)—is an indispensable tool for predicting stability, mapping synthetic reaction pathways, assigning spectra, and examining both inter- and intramolecular interactions. Additionally, molecular docking and molecular dynamics are crucial for investigating the interactions of these compounds with key biomolecules, including proteins, lipids, and DNA. Given the established data on biological activity, toxicity, and physicochemical properties, Quantitative Structure–Activity Relationship (QSAR) studies can be applied to predict the properties of theoretically designed or synthesized compounds.

This Special Issue aims to highlight and showcase contemporary synthetic methods for the chemical modification of bioactive compounds, detailing the modification mechanisms and providing complete chemical characterization of intermediates and products. The research topic also includes theoretical methods for predicting reaction mechanisms, compound stability, complexation modes, and interactions using DFT, the Natural Bond Orbital, and the Quantum Theory of Atoms in Molecules analyses. Articles involving molecular docking, molecular dynamics, and QSAR studies are also welcome if they address predictions of physicochemical properties, binding modes, toxicity, or biological activity of different compounds 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. Crystals 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 2100 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

  • transition metal complexes
  • DFT
  • QTAIM
  • cytotoxicity
  • antioxidant activity
  • protein binding affinity
  • crystal structures
  • NMR
  • IR

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue policies can be found here.

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

21 pages, 3925 KiB  
Article
Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone Ligand
by Violeta Jevtovic, Aleksandra Rakić, Jelena M. Živković, Aljazi Abdullah Alrashidi, Maha Awjan Alreshidi, Elham A. Alzahrani, Odeh A. O. Alshammari, Sahar Y. Rajeh, Mostafa A. Hussien and Dušan Dimić
Crystals 2024, 14(12), 1106; https://doi.org/10.3390/cryst14121106 - 23 Dec 2024
Cited by 1 | Viewed by 823
Abstract
Copper–semicarbazone ligands have been extensively investigated for several medicinal applications. In this contribution, a novel copper(II) complex with a pyridoxal–semicarbazone ligand, [Cu(PLSC)Cl(H2O)](NO3)(H2O), was synthesized and characterized by X-ray crystallography, elemental analysis, UV-VIS, and FTIR spectroscopies. The stabilization [...] Read more.
Copper–semicarbazone ligands have been extensively investigated for several medicinal applications. In this contribution, a novel copper(II) complex with a pyridoxal–semicarbazone ligand, [Cu(PLSC)Cl(H2O)](NO3)(H2O), was synthesized and characterized by X-ray crystallography, elemental analysis, UV-VIS, and FTIR spectroscopies. The stabilization interactions within the structure were assessed using the Hirshfeld surface analysis. The crystallographic structure was optimized at the B3LYP/6-311++G(d,p)(H,C,N,O)/LanL2DZ(Cu) level of theory. A comparison between the experimental and theoretical bond lengths and angles was undertaken to verify the applicability of the selected level of theory. The obtained high correlation coefficients and low mean absolute errors confirmed that the optimized structure is suitable for further investigating the interactions between donor atoms and copper, along with the interactions between species in a neutral complex, using the Quantum Theory of Atoms in Molecules approach. The electrostatic potential surface map was used to reveal distinct charge distributions. The experimental and calculated FTIR spectra were compared, and the most prominent bands were assigned. The interactions with human serum albumin (HSA) were assessed by spectrofluorometric titration. The spontaneity of the process was proven, and the thermodynamic parameters of binding were calculated. Molecular docking analysis identified the most probable binding site, providing additional insight into the nature of the interactions. Full article
Show Figures

Figure 1

Back to TopTop