| ORIGINAL ARTICLE |
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| Year : 2021 | Volume
: 12
| Issue : 3 | Page : 250-253 |
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Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics
Dian Triwahyuningtyas1, Sandra Megantara1, Tai Tze Hong1, Muhammad Yusuf2, Muchtaridi Muchtaridi1
1 Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, Indonesia
2 Department of Chemistry, Faculty of Natural and Matrh Sciences, Universitas Padjadjaran, Sumedang, Indonesia
Correspondence Address:
Prof. Muchtaridi Muchtaridi
Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jl. Raya, Jatinangor KM 21.5 Bandung-Sumedang, 45363
Indonesia
 Source of Support: None, Conflict of Interest: None  | Check |
DOI: 10.4103/japtr.JAPTR_298_20
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The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and molecular docking. Simulation of molecular docking and molecular dynamics was utilized to determine molecular interactions and the complex system's bond energy. The docking simulation results showed that α-mangostin-βCD complex has a Gibbs energy value (ΔG) of −6.69 kcal/mol. The Gibbs energy value (ΔG) of molecular dynamics simulation from MMGBSA calculation showed the binding energy of α-mangostin-βCD – 11.73 kcal/mol.
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