Next Article in Journal
miR-16-5p Is a Stably-Expressed Housekeeping MicroRNA in Breast Cancer Tissues from Primary Tumors and from Metastatic Sites
Next Article in Special Issue
Identification of Toxic Pyrrolizidine Alkaloids and Their Common Hepatotoxicity Mechanism
Previous Article in Journal
Mitochondria Related Pathway Is Essential for Polysaccharides Purified from Sparassis crispa Mediated Neuro-Protection against Glutamate-Induced Toxicity in Differentiated PC12 Cells
Previous Article in Special Issue
Proteins and Their Interacting Partners: An Introduction to Protein–Ligand Binding Site Prediction Methods
 
Search for Articles:
Title / Keyword
Author / Affiliation
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
Journals
IJMS
Volume 17
Issue 2
10.3390/ijms17020144
ijms-logo
Submit to this Journal Review for this Journal Edit a Special Issue
► Article Menu

Article Menu

share announcement question_answer thumb_up
...
textsms
...
Review

Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods

by
Xing Du
1,†,
Yi Li
1,†,
Yuan-Ling Xia
1,
Shi-Meng Ai
1,2,
Jing Liang
1,
Peng Sang
1,3,
Xing-Lai Ji
1,4 and
Shu-Qun Liu
1,4,*
1
Laboratory for Conservation and Utilization of Bio-Resources, Yunnan University, Kunming 650091, China
2
Department of Applied Mathematics, Yunnan Agricultural University, Kunming 650201, China
3
Laboratory of Molecular Cardiology, Department of Cardiology, The First Affiliated Hospital of Kunming Medical University, Kunming 650032, China
4
Key Laboratory for Tumor molecular biology of High Education in Yunnan Province, School of Life Sciences, Yunnan University, Kunming 650091, China
*
Author to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Academic Editor: Tatyana Karabencheva-Christova
Int. J. Mol. Sci. 2016, 17(2), 144; https://doi.org/10.3390/ijms17020144
Received: 9 November 2015 / Revised: 13 January 2016 / Accepted: 18 January 2016 / Published: 26 January 2016
(This article belongs to the Collection Proteins and Protein-Ligand Interactions)
View Full-Text Download PDF
Browse Figures

Abstract

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. View Full-Text
Keywords: binding mechanisms; thermodynamics; kinetics; binding driving forces; isothermal titration calorimetry (ITC); surface plasmon resonance (SPR); fluorescence polarization (FP); docking; free energy calculations binding mechanisms; thermodynamics; kinetics; binding driving forces; isothermal titration calorimetry (ITC); surface plasmon resonance (SPR); fluorescence polarization (FP); docking; free energy calculations
►▼ Show Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited
SciFeed

Share and Cite

MDPI and ACS Style

Du, X.; Li, Y.; Xia, Y.-L.; Ai, S.-M.; Liang, J.; Sang, P.; Ji, X.-L.; Liu, S.-Q. Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods. Int. J. Mol. Sci. 2016, 17, 144. https://doi.org/10.3390/ijms17020144

AMA Style

Du X, Li Y, Xia Y-L, Ai S-M, Liang J, Sang P, Ji X-L, Liu S-Q. Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods. International Journal of Molecular Sciences. 2016; 17(2):144. https://doi.org/10.3390/ijms17020144

Chicago/Turabian Style

Du, Xing, Yi Li, Yuan-Ling Xia, Shi-Meng Ai, Jing Liang, Peng Sang, Xing-Lai Ji, and Shu-Qun Liu. 2016. "Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods" International Journal of Molecular Sciences 17, no. 2: 144. https://doi.org/10.3390/ijms17020144

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Metrics

Article Access Map by Country/Region

1
Back to TopTop