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

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

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