Exploring Protein-Ligand Interaction: Key Insights for Drug Discovery
A special issue of Biomedicines (ISSN 2227-9059). This special issue belongs to the section "Drug Discovery, Development and Delivery".
Deadline for manuscript submissions: 31 March 2025 | Viewed by 839
Special Issue Editors
Interests: ligand–biomacromolecule interaction; protein aggregation; thermal denaturation; microcalorimetry
Special Issues, Collections and Topics in MDPI journals
Interests: chemical kinetics; complex reactions; nonuniform binding and reactivity; thermal analysis
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Protein functional properties depend on their structure and are influenced by multiple factors such as pH, temperature, salts, sugars, metals and interactions with various ligands. The misfolding or unfolding of proteins leads to aggregates associated with numerous neurodegenerative and metabolic disorders. The extensive research into protein aggregation processes may offer significant insight into the key mechanisms of cellular malfunction caused by aggregation, opening new pathways for drug development. The interactions between natural and synthetic ligands/drugs, and organic/inorganic nanoparticles with proteins may lead to: (i) alteration of the biological and pharmacological activities of ligands/drugs, their delivery to cells and tissues, and their potential antioxidant capacity; (ii) partial modifications of protein physiological functions, with loss of their native structure and even inactivation. A thorough research of protein–ligand systems is needed to understand the role of both components.
This Special Issue is devoted to new contributions into protein–ligand interactions studied under physiological and/or pathological conditions using both experimental and theoretical approaches. Experimental and computational techniques such as (but not restricted to) spectroscopic, calorimetric, microscopic, molecular docking and molecular dynamics simulations may be taken into consideration. Such studies are essential for understanding biological control mechanisms and provide an experimental and theoretical basis for the discovery, design and development of new drugs and novel therapeutic strategies.
Dr. Aurica Precupas
Dr. Vlad T. Popa
Guest Editors
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Keywords
- protein
- ligand
- bio(macro)molecule
- drug
- interaction
- binding
- spectroscopy
- calorimetry
- molecular docking
- molecular dynamics simulation
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