Please use this identifier to cite or link to this item: doi:10.22028/D291-27442
Title: Limitations and Extensions of the Lock-and-Key Principle: Differences between Gas State, Solution and Solid State Structures
Author(s): Schneider, Hans-Jörg
Language: English
Title: International Journal of Molecular Sciences
Volume: 16
Issue: 4
Startpage: 6694
Endpage: 6717
Publisher/Platform: MDPI
Year of Publication: 2015
DDC notations: 540 Chemistry
Publikation type: Journal Article
Abstract: The lock-and-key concept is discussed with respect to necessary extensions. Formation of supramolecular complexes depends not only, and often not even primarily on an optimal geometric fit between host and guest. Induced fit and allosteric interactions have long been known as important modifications. Different binding mechanisms, the medium used and pH effects can exert a major influence on the affinity. Stereoelectronic effects due to lone pair orientation can lead to variation of binding constants by orders of magnitude. Hydrophobic interactions due to high-energy water inside cavities modify the mechanical lock-and-key picture. That optimal affinities are observed if the cavity is only partially filled by the ligand can be in conflict with the lock-and-key principle. In crystals other forces than those between host and guest often dominate, leading to differences between solid state and solution structures. This is exemplified in particular with calixarene complexes, which by X-ray analysis more often than other hosts show guest molecules outside their cavity. In view of this the particular problems with the identification of weak interactions in crystals is discussed.
DOI of the first publication: 10.3390/ijms16046694
Link to this record: urn:nbn:de:bsz:291--ds-274420
ISSN: 1422-0067
Date of registration: 6-Jan-2020
Faculty: NT - Naturwissenschaftlich- Technische Fakultät
Department: NT - Chemie
Collections:SciDok - Der Wissenschaftsserver der Universität des Saarlandes

Files for this record:
File Description SizeFormat 
ijms-16-06694.pdf7,24 MBAdobe PDFView/Open

This item is licensed under a Creative Commons License Creative Commons