Investigation of Estrogen Receptor (ESR1) for Breast Cancer from Traditional Chinese Medicine

Abstract

Recently, an important topic of breast cancer had been published in 2013. In this report, estrogen receptor (ESR1) had defined the relation of hormone-cause breast cancer. The screening of traditional Chinese medicine (TCM) database has found the molecular compounds by simulating molecular docking and molecular dynamics to regulate ESR1. S-Allylmercaptocysteine and 5-hydroxy-L-tryptophan are selected according to the highest docking score than that of other TCM compounds and Raloxifene (control). The simulation from molecular dynamics is helpful in analyzing and detecting the protein-ligand interactions. After a comparing the control and the Apo form, then based on the docking poses, hydrophobic interactions, hydrogen bond and structure variations, this research postulates that S-allylmercaptocysteine may be more appropriate than other compounds for protein-ligand interaction.

Detection of ESR1 Mutations Based on Liquid Biopsy in Estrogen Receptor-Positive Metastatic Breast Cancer: Clinical Impacts and Prospects

“…ESR1, the gene that encodes ERa and mediates the biological effects of estrogen, is associated with the incidence of ER+ BC (11,12). Compared with the ESR1 mutations frequency of <5% in primary BC from the results of Cancer Genome Atlas project, Jeselsohn et al reported a higher incidence of 12% (9/76) in advanced ER+ disease (13,14).…”

Effective Material Basis and Mechanism Analysis of Compound Banmao Capsule against Tumors Using Integrative Network Pharmacology and Molecular Docking

“…ESR1 is able to mediate the biological effects of the steroid hormone estrogen, while its mutation in breast cancer is a common mechanism of hormonal therapy resistance [ 77 ]. With the inhibition of ESR1, the risk of hormone breast cancer would be diminished [ 78 ]. ESR2 has been used as a prognostic molecular biomarker [ 79 ].…”