Exploring Protein-Ligand Interaction: Key Insights for Drug Discovery

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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• protein
• ligand
• bio(macro)molecule
• drug
• interaction
• binding
• spectroscopy
• calorimetry
• molecular docking
• molecular dynamics simulation