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 modelsthe lock-and-key, induced fit, and conformational selectionare 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.
基金:
National Natural Science Foundation of ChinaNational Natural Science Foundation of China [31370715, 31160181]; National Basic Research Program of ChinaNational Basic Research Program of China [2013CB127500]; Program for Excellent Young Talents, Yunnan University, China
第一作者机构:[1]Yunnan Univ, Lab Conservat & Utilizat Bioresources, Kunming 650091, Peoples R China
通讯作者:
通讯机构:[1]Yunnan Univ, Lab Conservat & Utilizat Bioresources, Kunming 650091, Peoples R China[4]Yunnan Univ, Sch Life Sci, Key Lab Tumor Mol Biol High Educ Yunnan Prov, Kunming 650091, Peoples R China
推荐引用方式(GB/T 7714):
Du Xing,Li Yi,Xia Yuan-Ling,et al.Insights into Protein-Ligand Interactions: Mechanisms, Models, and Methods[J].INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES.2016,17(2):doi:10.3390/ijms17020144.
APA:
Du, Xing,Li, Yi,Xia, Yuan-Ling,Ai, Shi-Meng,Liang, Jing...&Liu, Shu-Qun.(2016).Insights into Protein-Ligand Interactions: Mechanisms, Models, and Methods.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,17,(2)
MLA:
Du, Xing,et al."Insights into Protein-Ligand Interactions: Mechanisms, Models, and Methods".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 17..2(2016)