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

[ Vol. 14 , Issue. 3 ]


Boubaker Hosouna, Ashraf A.A. Abdusalam*, Hassan Y. Aboul-Enein* and Hebatallah A. Wagdy   Pages 204 - 210 ( 7 )


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.


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


Department of Chemistry, Faculty of Science, Sebha University, Sebha, Faculty of Health Sciences, Sirte University, Sirte, Pharmaceutical and Medicinal Chemistry Department, Pharmaceutical and Drug Industries Research Division, National Research Centre, Dokki, Giza 12622, Pharmaceutical Analytical Chemistry Department, Faculty of Pharmacy, The British University in Egypt (BUE), Cairo

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