The energy minimization of a small molecule alone does not automatically stop at a local minimum of the potential energy surface of the molecule if the minimum is shallow, thus leading to folding of the molecule and consequently hampering the generation of the bound conformation of a guest in the absence of its host. This questions the practicality of virtual screening methods that use conforma...

Electronic structure, vibrational frequencies, and ¹H chemical shifts of inclusion complexes between CB[n] (n = 6,7) or their inverted iCB[n] diastereomer hosts and quaternary diammonium viz., 1,6-hexyldiammonium (HDA) or p-xylyldiammonium (XYL) cationic guests are obtained from the density functional calculations. The interaction of CB[n] or iCB[n] with HDA (guest) conduce inclusion complexes ...

The host–guest complexes of conformationally rigid C-ethyl-2-bromoresorcinarene with aromatic N-oxides were studied using single crystal X-ray crystallography. Unlike that of the conformationally more flexible C-ethyl-2-methylresorcinarene, the C-ethyl-2-bromoresorcinarene cavity forms endo-complexes only with the small pyridine-N-oxides, such as pyridine N-oxide, 2-methyl-, 3-methyland 4-methy...

A novel electrochemical method has been developed towards cholesterol detection based on competitive host-guest interaction by selecting methylene blue (MB) and calix[6]arene functionalized graphene (CX6-Gra) as the "reporter pair". In the presence of cholesterol, the MB molecules are displaced by cholesterol in the CX6-Gra.MB complex, leading to a "switch off" electrochemical response. A linea...

The ability of dendrimers to bind to various target molecules through non-covalent interactions was used to capture water soluble organic reagents, such as tartaric acid (TA), from different matrices, i.e. aqueous solutions and wine samples. The influence of the pH, dendrimer type, generation and feeding concentration on the host-guest complexation of TA was investigated. The maximum binding ca...

The interaction between the potent anticancer agent 2-methoxyestradiol (2ME) and a series of cyclodextrins (CDs) was investigated in the solid state using thermal analysis and X-ray diffraction, while the possibility of enhancing its poor aqueous solubility with CDs was probed by means of equilibrium solubility and dissolution rate measurements. Single crystal X-ray diffraction studies of the i...

Single crystal and powder X-ray diffraction have been used to examine the host-guest complex of cucurbit[7]uril (CB[7]) and the model dinuclear platinum anticancer complex trans-[{PtCl(NH(3))(2)}(2)mu-dpzm](2+) (di-Pt, dpzm= 4,4'-dipyrazolylmethane). The single crystal structure shows that the host-guest complex forms with the di-Pt dpzm ligand within the CB[7] cavity and with the platinum grou...

Fluorescence microscopy offers an important tool for the study of complex biological phenomena such as symbiosis. Here we identify a strategy that adapts the unique differences between the secondary metabolism in host and guest symbiotic species to selectively image endosymbiotic organisms. The method is demonstrated by application to the complex symbiotic relationships in toxic marine dinoflag...

Over the last decade molecular containers have been increasingly studied within the context of complex chemical systems. Herein we discuss selected examples from the literature concerning three aspects of this field: complex host-guest behaviour, adaptive transformations of molecular containers and reactivity modulation within them.

A previously developed cell theory model of liquid water was used to evaluate the excess thermodynamic properties of confined clusters of water molecules. The results are in good agreement with reference thermodynamic integration calculations, suggesting that the model is adequate to probe the thermodynamic properties of water at interfaces or in cavities. Next, the grid cell theory (GCT) metho...