A detailed understanding of the interaction between enzymes and ligands is essential for the interpretation of cellular processes and is key for the development of novel therapeutic agents and chemical drugs. One method to understand enzyme-ligand binding is to analyze the three-dimensional structures of enzymes and the unique site-specific interactions designed to bind ligands, including covalent bonds and non-covalent intermolecular forces, such as ionic bonds, hydrogen bonds, and van der Waals interactions. The binding of a ligand to a target enzyme enables and initiates an important conformational change. Notably, the affinity of the initial binding state differs to that of the final binding state, representing a major challenge for the development of refined and optimized poses from the initial docking state.

In the past 20 years, computational modelling approaches have provided novel tools to advance the understanding of enzyme-ligand interactions and the contribution of these in silico methods is extensive and undeniable. Improvements in simulation accuracy of molecular docking and molecular dynamic algorithms have provided more reliable predictions of the enzyme-ligand complex. Utilization of these techniques aids in further illuminating the complex interactions, leading to the development of new ligands for inhibition or protein engineering for better interactions. Furthermore, knowledge of the nature of interactions at the atomistic level enhances the understanding of structural flexibility or mutational effects on the ligand and its target. This interaction investigation could make an essential contribution to the fields of drug design and biotechnology.

Thus, this Research Topic aims to augment, in detail, the current ideas concerning enzyme-ligand interactions with the aim to identify and develop new ligands for their target enzymes. We welcome original research articles and reviews that cover areas including, but are not limited to:

. Development of novel inhibitory ligands of target enzymes
. Understanding the enzyme-ligand interactions using experimental and/or computational approaches
. Drug discovery by enzyme-ligand interactions
. Protein engineering for ligand binding improvement
. Enzyme and aptamer binding
. Enzyme and small peptide binding
. Enzyme and antibiotic binding

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Frontiers in Molecular Biosciences

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