One Technology Used in Various Bioscience Domain
Molecular docking is a powerful tool in the field of computational biology and drug design. It is used to predict the preferred orientation of one molecule (the ligand) to a second (the receptor) when they bind to form a stable complex1. Here are some of its key applications
Drug Discovery and Design
Molecular docking plays a critical role in rational drug design2. It helps identify the bonding between proteins/molecules or their orientation or intermolecular framework at the atomic level3. This information is used to predict the model of a compound and to characterize the behavior of molecules with the target drug/proteins at their binding site3. This aids in studying the biochemical processes behind the drug action1.
Protein-Protein Interactions
Molecular docking is used to explore protein-protein interactions4. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction1. The relative orientation of the two interacting partners may affect the type of signal produced1.
High Throughput Screening
High throughput screening is another application of molecular docking4. It is used to quickly conduct millions of chemical, genetic, or pharmacological tests. Through this process, researchers can rapidly identify active compounds, antibodies, or genes that modulate a particular biomolecular pathway.
Unraveling Small Molecule Interactions
Molecular docking is used to unravel small molecule interactions with large macromolecules4. It provides information on the ability of the ligand to bind with the protein, which is known as binding affinity2.
Molecular docking has widespread applications in various avenues of research, including drug discovery, protein-protein interactions, high throughput screening, and unraveling small molecule interactions with large macromolecules. It is an attractive scaffold to understand the interaction of drugs and biomolecules for rational drug design and discovery5.