In–silico approach of effect of protein on complexation of cucurbit[7]uril with N- (ferrocenylmethyl) aniline

Binding of toluidine blue-myristic acid derivative to cucurbit[7]uril and human serum albumin: computational and biophysical insights towards a biosupramolecular assembly

“…From the docking studies it can be inferred that this ternary interaction with the protein is favorable, therefore facilitating the ternary interaction. These results are in agreement with previous literature showing several examples where the bio-supramolecular interactions between dyes, albumins and CB[ n ]s are favorable, 20,34–41 while offering a more detailed picture of the possible interactions in such complex systems. Very recently, a computational study showed discrepancies with the experimental data.…”

“…Very recently, a computational study showed discrepancies with the experimental data. 41 Herein, we show that the experimental results agree well with the calculations, which can be taken as the basis for future studies in related guest-macrocycle–protein ternary systems.…”

“…We and others have reported the interactions between PS, CB[ n ]s and HSA, which in some cases lead to interesting ternary complexes. 20,34–42 Research in the literature has focused on available dyes, while the design and synthesis of ditopic PS that could bind strongly to both CB[7] and HSA simultaneously has not been explored in detail. Recently, we studied the photophysics and supramolecular interactions of TBO amphiphilic derivatives bearing different length alkyl chains (TBOC6 and TBOC14) with CB[7] and HSA, and their effect on phototoxicity in cultured tumoral cells.…”