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Molecular Docking, 3D Structure-Based Pharmacophore Modeling, and ADME Prediction of Alpha Mangostin and its Derivatives against Estrogen Receptor Alpha

Muchtaridi Muchtaridi1★, Doni Dermawan1, Muhammad Yusuf2★ Corresponding author

  1. 1Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, INDONESIA.
  2. 2Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, INDONESIA.

CORRESPONDENCE

Muchtaridi Muchtaridi

Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, INDONESIA.

muchtaridi@unpad.ac.id

Received: 26-02-2018; Revised: 09-04-2018; Accepted: 04-05-2018.

Volume 10, Issue 3 · pp. 252–259 · PUBLISHED · DOI: 10.5530/jyp.2018.10.58

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ABSTRACT

Objective:The aims of this study are to identify the molecular interactions and the pharmacophore-fit of of α mangostin and its derivatives with estrogen receptor α (ERα) using computational simulation approaches to obtain new potent of anti-breast cancer. Materials and Methods: Molecular docking simulation and 3D structure-based pharmacophore models were employed to identify the molecular interactions of α-mangostin and its derivatives against estrogen receptor α (ERα) (PDB ID: 3ERT). Results: The results showed that the binding energy of α-mangostin and its best derivative (AMD10) were −9.05 kcal/mol and −11.89 kcal/mol, respectively. These compounds also interacted with Thr347, Asp351, Met388, Met528, Ile424, Arg394, and Glu353. The pharmacophore-fit scores of α-mangostin and AMD10 were 83.06% and 86.46%, respectively. In addition, the absorption, distribution, metabolism and excretion (ADME) properties were predicted. Conclusion:These results showed that α-mangostin and AMD10 are promising candidates of novel anti-breast-cancer agents with antagonistic activity to ERα.

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    Muchtaridi, M., Dermawan, D., & Yusuf, M. (). Molecular Docking, 3D Structure-Based Pharmacophore Modeling, and ADME Prediction of Alpha Mangostin and its Derivatives against Estrogen Receptor Alpha. Journal of Young Pharmacists, 10(3), 252–259. https://doi.org/10.5530/jyp.2018.10.58