期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 86, 期 6, 页码 4483-4496出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.joc.0c02917
关键词
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资金
- Internal Funding Agency of the Tomas Bata University in Zlin [IGA/FT/2020/001]
- Czech Science Foundation [18-05421S]
- Ministry of Education, Youths and Sports of the Czech Republic (MEYS CR) [LQ1601]
- CIISB, Instruct-CZ Center of Instruct-ERIC EU consortium - MEYS CR infrastructure project [LM2018127]
- MEYS CR from the Large Infrastructures for Research, Experimental Development and Innovations [CZLM2018140]
Multitopic supramolecular guests with finely tuned affinities towards CBs and CDs have been designed and tested as functional components of advanced supramolecular systems. The approach provided a better understanding of the structure of cyclodextrin complexes and related molecular recognition.
Multitopic supramolecular guests with finely tuned affinities toward widely explored cucurbit[n]urils (CBs) and cyclodextrins (CDs) have been recently designed and tested as functional components of advanced supramolecular systems. We employed various spacers between the adamantane cage and a cationic moiety as a tool for tuning the binding strength toward CB7 to prepare a set of model guests with K-CB7 and K beta-CD values of (0.6-5.0) x 10(10) M-1 and (0.6-2.6) x 10(6) M-1, respectively. These accessible adamantylphenyl-based binding motifs open a way toward supramolecular components with an outstanding affinity toward beta-cyclodextrin. H-1 NMR experiments performed in 30% CaCl2 /D2O at 273 K along with molecular dynamics simulations allowed us to identify two arrangements of the guest@beta-CD complexes. The approach, joining experimental and theoretical methods, provided a better understanding of the structure of cyclodextrin complexes and related molecular recognition, which is highly important for the rational design of drug delivery systems, molecular sensors and switches.
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