Journal of Organic & Inorganic Chemistry

3D sructure-ligand based and ADME prediction of α-Mangostin and its derivatives against estrogen receptor α

Annual Congress on Medicinal Chemistry, Pharmacology and toxicology
July 30 - 31 , 2018 Amsterdam , Netherlands

Doni Dermawan , Muhammad Yusuf , Sharon O Bryant and Muchtaridi Muchtaridi

Universitas Padjadjaran, Sumedang, Indonesia Inte: Ligand GmbH, Vienna, Austria

Posters & Accepted Abstracts: J Org Inorg Chem

DOI: 10.21767/2472-1123-C3-009

Abstract

α-mangostin is the main active compound of Garcinia mangostana pericarp, which inhibits the proliferation of the MCF-7 cell line with an IC50 20 μM. 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). 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. These results showed that α-mangostin and AMD10 are promising candidates of novel anti-breast-cancer agents with antagonistic activity to ERα.