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Medchem & Toxicology 2018
Page 78
Journal of Organic & Inorganic Chemistry
ISSN: 2472-1123
A n n u a l C o n g r e s s o n
Medicinal Chemistry,
Pharmacology and toxicology
J u l y 3 0 - 3 1 , 2 0 1 8
Am s t e r d a m , N e t h e r l a n d s
α
-mangostin is the main active compound of
Garcinia mangostana
pericarp, which inhibits the proliferation of the MCF-7 cell
line with an IC
50
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
.
muchtaridi@unpad.ac.id3D sructure-ligand based and ADME prediction
of
α
-Mangostin and its derivatives against
estrogen receptor
α
Doni Dermawan
1
, Muhammad Yusuf
1
, Sharon O Bryant
2
and
Muchtaridi Muchtaridi
1
1
Universitas Padjadjaran, Sumedang, Indonesia
2
Inte: Ligand GmbH, Vienna, Austria
J Org Inorg Chem 2018, Volume 4
DOI: 10.21767/2472-1123-C3-009