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Article

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

Doni Dermawan1, Nasrul Wathoni2, Muchtaridi Muchtaridi3★★ 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 · PUBLISHED · DOI: 10.5530/jyp.2019.11.7

View on JYP original site ↗

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. (). 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