Biophysical Insights into Se/Te-Based Schiff Base Ligands and Transition Metal Complexes: Structure, Electronic Properties, and Biomolecular Interactions

Selenium and tellurium containing compounds have attracted growing interest for the way their chalcogen centres tune electronic structure, coordination behaviour, and molecular reactivity. When these elements are incorporated into Schiff-base frameworks and complexed with transition metals, the resulting molecules become valuable systems for probing how small-molecule structure governs interactions with biological macromolecules. Metal coordination reshapes the electronic distribution and geometry of the ligand, which in turn influences how these compounds recognise and bind DNA and proteins. However, the physical basis of these interactions - the binding modes, the role of coordination geometry, and the electronic factors that drive biomolecular recognition - remains insufficiently understood.

The goal of this Research Topic is to advance the biophysical understanding of Se/Te-functionalised Schiff-base ligands and their transition-metal complexes, from molecular structure and electronic properties through to their interactions with biological macromolecules.
We seek to bring together researchers working at the intersection of biophysics, bioinorganic and biophysical chemistry, structural biology, and computational biophysics to address key challenges in this field.

Specific objectives include:

• elucidating the electronic and structural factors—coordination geometry, electronic distribution, and molecular reactivity—that govern biomolecular recognition
• characterising the interactions of chalcogen-bearing metal complexes with DNA and proteins, including binding modes, binding constants, and thermodynamics
• developing and applying spectroscopic, crystallographic, and computational (DFT, docking, molecular dynamics) methods to probe structure and interaction
• establishing structure–interaction relationships that link Se/Te incorporation and metal coordination to biological behaviour at the molecular level

By achieving these goals, this collection aims to bridge fundamental molecular biophysics and bioinorganic chemistry, ultimately building a mechanistic, molecular-level picture of how these compounds engage their biological targets.

This Research Topic welcomes contributions addressing the biophysics of Se/Te-functionalised Schiff-base ligands and metal complexes and their interactions with biological macromolecules.
Themes of interest include but are not limited to:

• DNA- and protein-binding studies (spectroscopic titration, binding thermodynamics and kinetics, intercalation and cleavage)
• serum-albumin interaction and protein stability/denaturation studies
• spectroscopic and single-crystal (SCXRD) structural characterisation
• DFT, molecular docking, molecular dynamics, and ADMET-type in silico modelling of biomolecular recognition
• structure–interaction relationships linking electronic structure and coordination geometry to biological behaviour

We invite Original Research, Review, Methods, and Mini Review articles. All contributions must advance the biophysical understanding of chalcogen-bearing Schiff-base ligands and metal complexes and demonstrate clear relevance to their interactions with biological macromolecules.