Metal Complexes Containing Bioactive Ligands: Structure and Biological Evaluation, 2nd Edition
A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Bioinorganic Chemistry".
Deadline for manuscript submissions: 31 July 2026 | Viewed by 926
Special Issue Editor
Interests: DFT; transition metal complexes; antioxidants; QTAIM; noncovalent interactions; reaction mechanisms; EPR; IR; Raman
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, as well as bioactive ligands, also exhibit prominent biological activities. Computational chemistry, in the first instance, Density Functional Theory, is an indispensable tool for predicting stability, synthetic reaction pathways, and spectral assignments, as well as for studying inter- and intramolecular interactions. On the other hand, Molecular Docking and Molecular Dynamics are important for investigating the interactions of these compounds with key biomolecules, such as proteins, lipids, and DNA. Based on known biological activity, toxicity, and physicochemical properties, Quantitative Structure–Activity Relationships (QSAR) can be applied to predict the properties of theoretically developed or synthesized compounds.
Following the success of the first edition, this second volume of the Special Issue has been launched to present modern synthetic procedures for the chemical modification of bioactive compounds, including complexation with transition metals, with a clear outline of the modification mechanism and complete chemical characterization of intermediates and products. This research topic also covers theoretical methods for predicting reaction mechanisms, compound stability, complexation modes, and interactions using 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 physicochemical properties, binding modes, toxicity, or biological activity of compounds derived from natural products and their transition metal complexes.
Dr. Dušan Dimić
Guest Editor
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Keywords
- bioactive ligands
- transition metal complexes
- DFT
- molecular dynamics
- cytotoxicity
- antioxidant activity
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