Inclusion of Chloromethane Guests Affects Conformation and Internal Dynamics of Cryptophane-D Host

Cryptophane-D is composed of two nonequivalent cyclotribenzylene caps bound together by three OCH₂CH₂O bridges in a syn arrangement. Host–guest complexes with chloroform and dichloromethane were investigated in solution by NMR spectroscopy. Variable temperature NMR ¹H and ¹³C spectra showed effects of chemical exchange between the free and bound guest and of conformational exchange for the host, strongly and specifically affected by guest binding. We found in particular that the carbon-13 chemical shifts for the linkers connecting the two cyclotribenzylene units are very informative. The NMR results were supported by DFT calculations. The guest exchange was also studied quantitatively, either by EXSY measurements (for chloroform as guest) or by line-shape analysis (for dichloromethane as guest). In the case of chloroform guest, we also investigated cross-relaxation between the guest and host protons, as well as carbon-13 longitudinal relaxation and heteronuclear NOE at three different fields. The results were interpreted in terms of orientation and dynamics of the guest inside the host cavity. Putting together various types of evidence resulted in remarkably detailed insight into the process of molecular recognition of the two guests by cryptophane-D host

Additional file 1: of Identification of SEC62 as a potential marker for 3q amplification and cellular migration in dysplastic cervical lesions

Figure S1. Detection of β-actin (left column) and Sec62 (middle left column) in swabbed cervical cells. In the middle right column, both signals are merged and the right column shows the DAPI-stained nuclei of the cells. The corresponding PAP-stained smears were classified as ASCUS, LSIL and HSIL. Cytological images are shown in 20× magnification. The grey scale bars indicate 50 μm. (TIFF 6165 kb