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

1, 1,2, 1,3★★ Corresponding author

  1. 1Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, West Java- 45363, INDONESIA.
  2. 2Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, West Java- 45363, INDONESIA.
  3. 3Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, West Java- 45363, INDONESIA.

CORRESPONDENCE

Muchtaridi Muchtaridi

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

muchtaridi@unpad.ac.id

Received: 15-11-2018; Revised: 01-12-2018; Accepted: 14-12-2018.

Volume 11, Issue 1 · pp. 31-35 · 2019 · DOI: 10.5530/jyp.2019.11.7

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 (∆G) and complexation energy (∆E) compared to α−mangostin/α−cyclodextrin and α−mangostin/β−cyclodextrin.

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    Dermawan, D., Wathoni, N., & Muchtaridi, M. (2019). Host-Guest Interactions of α−Mangostin with (α,β,γ)− Cyclodextrins: Semi-Empirical Quantum Mechanical Methods of PM6 and PM7. Journal of Young Pharmacists, 11(1), 31-35. https://doi.org/10.5530/jyp.2019.11.7

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    © 2019 Author(s)

    This is an open access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License, which allows others to remix, tweak, and build upon the work non-commercially, as long as the author is credited and the new creations are licensed under the identical terms. CC BY-NC-SA 4.0