Agonist and antagonist recognition studies for oestrogen receptor by molecular dynamics simulation

被引：10

作者：

Li, Wen-Ming ^{[1
]}

Li, Xiao-Bo ^{[1
]}

Sun, Su-Xia ^{[1
]}

Liang, Jing ^{[1
]}

Wang, Run-Ling ^{[1
]}

Wang, Shu-Qing ^{[1
]}

机构：

[1] Tianjin Med Univ, Sch Pharm, Tianjin Key Lab Technol Enabling Dev Clin Therape, Tianjin 300070, Peoples R China

来源：

MOLECULAR SIMULATION | 2013年 / 39卷 / 03期

基金：

中国国家自然科学基金;

关键词：

oestrogen receptor; agonist; antagonist; molecular dynamics simulation; BREAST-CANCER-CELLS; LINEAR CONSTRAINT SOLVER; PARTICLE MESH EWALD; MESSENGER-RNA; FORCE-FIELD; IN-VITRO; 4-HYDROXYTAMOXIFEN; BINDING; ALPHA; ANTIESTROGENS;

D O I：

10.1080/08927022.2012.717281

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Oestrogen receptor (ER) is a ligand-activated transcription factor which plays an important role in many physiological processes. The aim of this study was to explore the difference between agonist and antagonist recognition mode. Molecular dynamics simulation of ER/diethylstilbestrol and ER/4-hydroxytamoxifen complexes was carried out. Our research results indicate that Glu353 participates in both agonist and antagonist recognition; His524 is the key residue in agonist recognition; Met343, Leu346, Thr347 and Asp351 are the key residues in the antagonist recognition.

引用

页码：228 / 233

页数：6

共 50 条

[41] Dynamics simulation and in vitro studies of betulinic acid derivative with liver X receptor [J].

Yu, Pan ;

Cao, Weiya ;

Wang, Yuan .

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2024, 42 (13) :7014-7023

[42] Assessing novel analogues of nilutamide as a human androgen receptor antagonist: A detailed investigation of drug design using a bioisosteric methodology including ADMET profiling, molecular docking studies and molecular dynamics simulation [J].

Gupta, Ajay Kumar ;

Sahu, Yogita ;

Pal, Dipti ;

Kumar, Neeraj ;

Jain, Sanmati Kumar .

COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2025, 117

[43] Molecular basis of ligand recognition by OASS from E-histolytica: Insights from structural and molecular dynamics simulation studies [J].

Raj, Isha ;

Mazumder, Mohit ;

Gourinath, Samudrala .

BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2013, 1830 (10) :4573-4583

[44] Molecular Dynamics Simulation of HIV-1 Integrase Dimer Complexed with Viral DNA [J].

Hu Jianping ;

Wang Cunxin .

CHINESE JOURNAL OF CHEMISTRY, 2010, 28 (01) :33-40

[45] Computational insights on agonist and antagonist mechanisms of estrogen receptor α induced by bisphenol A analogues [J].

Cao, Huiming ;

Wang, Ling ;

Cao, Mengxi ;

Ye, Tong ;

Sun, Yuzhen .

ENVIRONMENTAL POLLUTION, 2019, 248 :536-545

[46] Comparative structural studies of psychrophilic and mesophilic protein homologues by molecular dynamics simulation [J].

Kundu, Sangeeta ;

Roy, Debjani .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2009, 27 (08) :871-880

[47] Structure, molecular dynamics simulation, and docking studies of Dictyostelium discoideum and human STRAPs [J].

Kumar, Rakesh ;

Saran, Shweta .

JOURNAL OF CELLULAR BIOCHEMISTRY, 2018, 119 (09) :7177-7191

[48] Spectroscopic, docking and molecular dynamics simulation studies on the interaction of two Schiff base complexes with human serum albumin [J].

Fani, N. ;

Bordbar, A. K. ;

Ghayeb, Y. .

JOURNAL OF LUMINESCENCE, 2013, 141 :166-172

[49] Structure and Behavior of Human α-Thrombin upon Ligand Recognition: Thermodynamic and Molecular Dynamics Studies [J].

Silva, Vivian de Almeira ;

Cargnelutti, Maria Thereza ;

Giesel, Guilherme M. ;

Palmieri, Leonardo C. ;

Monteiro, Robson Q. ;

Verli, Hugo ;

Lima, Luis Mauricio T. R. .

PLOS ONE, 2011, 6 (09)

[50] Screening of the Antagonistic Activity of Potential Bisphenol A Alternatives toward the Androgen Receptor Using Machine Learning and Molecular Dynamics Simulation [J].

Yang, Zeguo ;

Wang, Ling ;

Yang, Ying ;

Pang, Xudi ;

Sun, Yuzhen ;

Liang, Yong ;

Cao, Huiming .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2024, 58 (06) :2817-2829

← 1 2 3 4 5 →