Preparation, characterization, molecular modeling and In vitro activity of paclitaxel–cyclodextrin complexes

Paclitaxel (PTX) was complexed with β-cyclodextrin (1), 2,6-dimethyl-β-cyclodextrin (2) and 2,3,6-trimethyl-β-cyclodextrin (3). PTX–CYD complexes were characterized both at the solid and liquid states. Experimental findings are in agreement with molecular modeling analysis, which showed different PTX–CYD interaction as a function of macrocyle methylation. The complexation of PTX within the CYD cavity preserved its antitumoral activity.