Host-Guest Interactions of α-Mangostin with (α,β,γ)-Cyclodextrins: Semi-Empirical Quantum Mechanical Methods of PM6 and PM7

Objective: This study aimed to investigate the molecular interactions, geometrical properties, encapsulation process and calculated energy of the inclusion complexes system between alpha-mangostin (guest) with alpha-cyclodextrin, beta-cyclodextrin and gamma-cyclodextrin (hosts) in an aqueous environment using the semi-empirical quantum mechanical methods of PM6 and PM7. Materials and Methods: Molecular docking simulation and semi-empirical quantum mechanical calculations of PM6 and PM7 were employed to identify the molecular interactions between alpha-mangostin and three types of cyclodextrin. Results: The inclusion complex formation energy values of all alpha-mangostin/cyclodextrin that obtained by the semiempirical PM7 method were significantly lower than complexation energy obtained by the semi-empirical PM6 method. Conclusion: The inclusion complex of alpha-mangostin/gamma-cyclodextrin is the most favorable pathway of inclusion complex formation of alpha-mangostin with cyclodextrin because it has the highest negative value of free binding energy (Delta G) and complexation energy (Delta E) compared to alpha-mangostin/alpha-cyclodextrin and alpha-mangostin/beta-cyclodextrin.