Background: Studies on the inclusion complex between cholesterol and cyclodextrins
(α, β in addition to γ-CDs) are well known and have been documented, but the molecular details of
this process are largely unknown.
Methods: A molecular modeling study adopting Autodock 4.2 and quantum mechanical calculations
by using the Gaussian 03 software was conducted. The quantum mechanical calculations
were performed using the semi-empirical strategy PM3.
Results & Conclusion: The results show that efficient cholesterol extraction depends on the free
energy calculations, which indicates that β-CDs have a strong affinity as the best host of one of
several studied CDs compounds. Its covalent bond was formed in the inclusion complex of CHO-
β-CDs to pack cholesterol molecules, thereby making their extraction favorable to confirm cholesterol
Keywords: Cholesterol, α, β and γ-Cyclodextrins, inclusion complex, molecular interaction, quantum mechanical calculations,
Gaussian 03 software.
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