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In the field of enzymology, Fischer is known for his proposal of "the lock and key" model as a mechanism of substrate binding. [ 10 ] Fischer was also instrumental in the discovery of barbiturates , a class of sedative drugs used for insomnia, epilepsy, anxiety, and anesthesia.
One can think of molecular docking as a problem of “lock-and-key”, in which one wants to find the correct relative orientation of the “key” which will open up the “lock” (where on the surface of the lock is the key hole, which direction to turn the key after it is inserted, etc.). Here, the protein can be thought of as the “lock ...
In 1958, Daniel Koshland suggested a modification to the lock and key model: since enzymes are rather flexible structures, the active site is continuously reshaped by interactions with the substrate as the substrate interacts with the enzyme. [41]
Molecular imprinting is a technique to create template-shaped cavities in polymer matrices with predetermined selectivity and high affinity. [1] This technique is based on the system used by enzymes for substrate recognition, which is called the "lock and key" model.
The induced fit model is a development of the lock-and-key model and assumes that an active site is flexible and changes shape until the substrate is completely bound. This model is similar to a person wearing a glove: the glove changes shape to fit the hand. The enzyme initially has a conformation that attracts its substrate.
Using the "lock and key model" of enzyme binding, a drug (key) must be of roughly the proper dimensions to fit the enzyme's binding site (lock). [28] Using the appropriately sized molecular scaffold, drugs must also interact with the enzyme non-covalently in order to maximize binding affinity binding constant and reduce the ability of the drug ...
In molecular biology, complementarity describes a relationship between two structures each following the lock-and-key principle.
Macromolecular docking is the computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules. Protein–protein complexes are the most commonly attempted targets of such modelling, followed by protein–nucleic acid complexes.