Molecular dynamics simulation of the human estrogen receptor alpha: contribution to the pharmacophore of the agonists

2017 ◽  
Vol 133 ◽  
pp. 124-134 ◽  
Author(s):  
Dessislava Jereva ◽  
Filip Fratev ◽  
Ivanka Tsakovska ◽  
Petko Alov ◽  
Tania Pencheva ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Estrogen Receptor ◽  
Molecular Dynamics Simulation ◽  
Estrogen Receptor Alpha ◽  
Dynamics Simulation ◽  
Receptor Alpha ◽  
Human Estrogen Receptor

scholarly journals Molecular Dynamics Simulation Estrogen Receptor Alpha againts Andrographolide as Anti Breast Cancer

2019 ◽  
Vol 6 (2) ◽  
pp. 65
Author(s):  
Doni Dermawan ◽  
Riyadi Sumirtanurdin ◽  
Deti Dewantisari
Keyword(s):  
Breast Cancer ◽  
Molecular Dynamics ◽  
Estrogen Receptor ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Estrogen Receptor Alpha ◽  
Docking Simulation ◽  
Dynamics Simulation ◽  
Receptor Alpha ◽  
A Value

Breast cancer is the most common cancer suffered by women with 1.67 million new cases in the world by 2012 with a mortality rate of 12.9%. Tamoxifen is a standard therapy for breast cancer but can cause endometrial and thromboembolic cancer. Andrografolid is an active compound from  Andrographis paniculata which has antiproliferation activity of MCF-7 breast cancer cells with IC50 was 61.11 μM. The purpose of this study was to design andrographolide modification structures as human estrogen receptor alpha (hER-α) antagonists. Molecular docking simulation results showed that the andrographolide and AND5 (best andrographolide derivative) have free binding energy (ΔG) values were -9.65 kcal/mol and -12.43 kcal/mol, respectively, and hydrogen bonds were formed with Gly521, Asp351, and Met343. The ΔG value of ANDS was lower than tamoxifen (-11.40 kcal/mol). Pharmacophore modeling results showed that andrographolide and AND5 had a high pharmacophore-fit value of 46.39% and 63.47%, respectively. Molecular dynamics simulation using MM-PBSA calculation method, showed that the hERα-AND5 system has a value of ΔGTOTAL = -50.52 kcal/mol compared to the hERα-estradiol system as an agonist with a value of ∆GTOTAL = -40.86 kcal/mol . These results suggested that AND5 has better affinity for hERα compared to estradiol so that AND5 is a very promising anti breast cancer agent.Keywords: Andrographolide, molecular dynamics, breast cancer, molecular docking, estrogen receptor alpha

The transcriptional activities and cellular localization of the human estrogen receptor alpha are affected by the synonymous Ala87 mutation

2014 ◽  
Vol 143 ◽  
pp. 99-104 ◽  
Author(s):  
Tamara Fernández-Calero ◽  
Soledad Astrada ◽  
Álvaro Alberti ◽  
Sofía Horjales ◽  
Jean Francois Arnal ◽  
...  
Keyword(s):  
Estrogen Receptor ◽  
Cellular Localization ◽  
Estrogen Receptor Alpha ◽  
Receptor Alpha ◽  
Human Estrogen Receptor

scholarly journals Competitive Binding of Some Alkyl p-Hydroxybenzoates to Human Estrogen Receptor α and β

2000 ◽  
Vol 120 (12) ◽  
pp. 1429-1433 ◽  
Author(s):  
Kanako SATOH ◽  
Fumiko NAGAI ◽  
Naoto AOKI ◽  
Motohiro NISHIJIMA
Keyword(s):  
Estrogen Receptor ◽  
Estrogen Receptor Alpha ◽  
Competitive Binding ◽  
Receptor Alpha ◽  
Human Estrogen Receptor
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