Molecular Docking and Semi-Empirical Quantum Studies on Cholesterol with Cyclodextrins

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.