title: 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.
authors: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan.
authors: Tzu-Chieh
authors: TC
authors: Hung
authors: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan ; School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan ; Department of Neurosurgery, China Medical University Hospital, No. 2 Yude Road, North District, Taichung 40447, Taiwan.
authors: Wen-Yuan
authors: WY
authors: Lee
authors: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan ; School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan ; Department of Anesthesiology, China Medical University Hospital, Taichung 40447, Taiwan.
authors: Kuen-Bao
authors: KB
authors: Chen
authors: School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan.
authors: Yueh-Chiu
authors: YC
authors: Chan
authors: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan ; School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan ; Research Center for Chinese Medicine & Acupuncture, China Medical University, Taichung 40402, Taiwan ; Human Genetic Center, Department of Medical Research, China Medical University Hospital, Taichung 40447, Taiwan.
authors: Calvin Yu-Chian
authors: CY
authors: Chen
mesh_terms: D006916:5-Hydroxytryptophan / Q000737:chemistry; D001665:Binding Sites; D001943:Breast Neoplasms / Q000188:drug therapy*; D019295:Computational Biology; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D003545:Cysteine / Q000031:analogs & derivatives / Q000737:chemistry; D016208:Databases, Factual; D015195:Drug Design; D047628:Estrogen Receptor alpha / Q000737:chemistry*; D005260:Female; D006801:Humans; D008024:Ligands; D008516:Medicine, Chinese Traditional; D062105:Molecular Docking Simulation; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry
chemical_list: C506487:ESR1 protein, human; D047628:Estrogen Receptor alpha; D008024:Ligands; D011506:Proteins; C086300:S-allylmercaptocysteine; D006916:5-Hydroxytryptophan; D003545:Cysteine