One of the main problems in modern society is related to improper and insufficient nutrition, as a result of which various diseases develop, the treatment of which requires additional intake of vitamins in the form of nutritional supplements. Fat-soluble vitamins have important biological activities, but their application is limited due to their low solubility and stability. One way to improve their properties is to incorporate them into complexes with host molecules, such as cyclodextrins, the most commonly used host molecules in the pharmaceutical industry. The theoretical study presented here aims at delianating the interactions of vitamin K3 and its analog phthiocol with β-CD drug delivery system. To achieve this goal, 1:1 complexes of different forms of vitamin K with β-CD were modeled. The influence of various factors on the thermodynamics of interactions of the guest molecules with the macrocycle (host molecule) was evaluated.
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