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

摘要

Objective: This study aimed to investigate the molecular interactions, geometrical properties, encapsulation process and calculated energy of the inclusion complexes system between α?mangostin (guest) with α?cyclodextrin, β?cyclodextrin and γ-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 α?mangostin and three types of cyclodextrin. Results: The inclusion complex formation energy values of all α?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 α?mangostin/γ?cyclodextrin is the most favorable pathway of inclusion complex formation of α?mangostin with cyclodextrin because it has the highest negative value of free binding energy (Δ G ) and complexation energy (Δ E ) compared to α?mangostin/α?cyclodextrin and α?mangostin/ β?cyclodextrin.