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Encapsulation of the vitamins D3 and E in cucurbit[7]uril: A computational investigation

In this work, molecular dynamics simulation (MD) was used to study the encapsulation of fat-soluble vitamins D3 (vD3) and E (a-TOC) into cucubit[7]uril (CB[7]) in an aqueous solution. Cucurbiturils is a class of macrocyclic molecules largely used as carrier and controlled release agent in order to improve the solubility and chemoprotective of drugs. Along 50 ns of MD trajectory, the vitamins formed a stable complex with CB[7] without significantly altering its structure. Moreover, the second solvation shell of the CB[7] was not disrupted by the inclusion of the vitamins. The solvation enthalpy was ~ –173.0 kcal/mol for both complexes and –177.6 kcal/mol for the isolated CB[7], suggesting that the vitamin@CB[7] complexes are soluble in water. The binding free energy indicates that CB[7] can act as carrier agent for these vitamins, with values of –17.54 and –23.76 kcal/mol for vD3@CB[7] and a-TOC@CB[7], respectively. Finally, herein we highlight that CB[7] can be a new host to be used for vitamin delivery in biological systems.