Journal
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
Volume 70, Issue 8, Pages 2466-2482Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jafc.1c07018
Keywords
molecular interactions; quantitative structure-activity relationship (QSAR); molecular docking; molecular dynamic simulations; quantum-chemical calculations
Funding
- National Natural Science Foundation of China [32172196, 31771975, 31571782]
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This review paper summarizes the modeling methods of cyclodextrin-natural compound complexes and discusses their applications in enhancing solubility and bioactivities, aiding material transportation, and promoting compound extraction.
Cyclodextrins (CDs) have a hollow structure with a hydrophobic interior and hydrophilic exterior. Forming inclusion complexes with CDs will maximize the bioavailability of natural compounds and enable active components to be processed into functional foods, medicines, additives, and so forth. However, experimental methods cannot explain CD-guest binding at the atomic level. Different models have been recently developed to simulate the interaction between CDs and guests to study the binding conformation and analyze noncovalent forces. This review paper summarizes modeling methods of CD-natural compound complexes. The methods include quantitative structure-activity relationships, molecular docking, molecular dynamics simulations, and quantum-chemical calculations. The applications of these methods to enhance the solubility and bioactivities of guest molecules, assist material transportation, and promote compound extraction are also discussed. The purpose of this review is to explore interaction mechanisms of CDs and guests and to help expand new applications of CDs.
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