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Deprecated: Implicit conversion from float 215.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Int+J+Mol+Sci 2016 ; 17 (2): ä Nephropedia Template TP
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Insights into Protein?Ligand Interactions: Mechanisms, Models, and Methods #MMPMID26821017
Du X; Li Y; Xia YL; Ai SM; Liang J; Sang P; Ji XL; Liu SQ
Int J Mol Sci 2016[Feb]; 17 (2): ä PMID26821017show ga
Molecular recognition, which is the process of biological macromolecules interacting with each other or various small molecules with a high specificity and affinity to form a specific complex, constitutes the basis of all processes in living organisms. Proteins, an important class of biological macromolecules, realize their functions through binding to themselves or other molecules. A detailed understanding of the protein?ligand interactions is therefore central to understanding biology at the molecular level. Moreover, knowledge of the mechanisms responsible for the protein-ligand recognition and binding will also facilitate the discovery, design, and development of drugs. In the present review, first, the physicochemical mechanisms underlying protein?ligand binding, including the binding kinetics, thermodynamic concepts and relationships, and binding driving forces, are introduced and rationalized. Next, three currently existing protein-ligand binding models?the ?lock-and-key?, ?induced fit?, and ?conformational selection??are described and their underlying thermodynamic mechanisms are discussed. Finally, the methods available for investigating protein?ligand binding affinity, including experimental and theoretical/computational approaches, are introduced, and their advantages, disadvantages, and challenges are discussed.