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

    Published on:January 2019
    Journal of Young Pharmacists, 2019; 11(1):31-35
    Original Article | doi:10.5530/jyp.2019.11.7
    Authors:

    Doni Dermawan1, Nasrul Wathoni2, Muchtaridi Muchtaridi3*

    1Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, West Java- 45363, INDONESIA.

    2Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, West Java- 45363, INDONESIA.

    3Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, West Java- 45363, INDONESIA.

    Abstract:

    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 (ΔG) and complexation energy (ΔE) compared to α−mangostin/α−cyclodextrin and α−mangostin/ β−cyclodextrin.

    Key words: Alpha mangostin, Cyclodextrin, Host-guest interactions, PM6, PM7.

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