Abstract

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 removal.

Keywords: Cholesterol, α, β and γ-Cyclodextrins, inclusion complex, molecular interaction, quantum mechanical calculations, Gaussian 03 software.

Graphical Abstract