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Determination and analysis of agonist and antagonist potential of naturally occurring flavonoids for estrogen receptor (ERα) by various parameters and molecular modelling approach
by
John Mary, Dixcy Jaba Sheeba
, Limaye, Anil M
, Sivaraman, Jayanthi
, Srivastava, Pratibha
, Puranik, Ninad V
, Bhatt, Gaurav
in
17β-Estradiol
/ Agonists
/ Binding Sites
/ Breast cancer
/ Drug Evaluation, Preclinical - methods
/ Epicatechin
/ Estradiol
/ Estradiol - analogs & derivatives
/ Estradiol - pharmacology
/ Estrogen Antagonists - metabolism
/ Estrogen Antagonists - pharmacology
/ Estrogen Receptor alpha - agonists
/ Estrogen Receptor alpha - antagonists & inhibitors
/ Estrogen Receptor alpha - metabolism
/ Estrogens - metabolism
/ Flavonoids
/ Flavonoids - chemistry
/ Flavonoids - pharmacology
/ Gene expression
/ Hesperidin
/ Humans
/ Kaempferol
/ Ligands
/ Molecular Conformation
/ Molecular Docking Simulation
/ Molecular Dynamics Simulation
/ Molecular modelling
/ Progesterone
/ Protein Binding
/ Proteins
/ Quercetin
/ Receptors, Estrogen - metabolism
/ Receptors, Estrogen - ultrastructure
/ Reporter gene
/ Selective estrogen receptor modulators
/ Tamoxifen
/ Tamoxifen - chemistry
/ Tamoxifen - pharmacology
/ Xenoestrogens
2019
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Determination and analysis of agonist and antagonist potential of naturally occurring flavonoids for estrogen receptor (ERα) by various parameters and molecular modelling approach
by
John Mary, Dixcy Jaba Sheeba
, Limaye, Anil M
, Sivaraman, Jayanthi
, Srivastava, Pratibha
, Puranik, Ninad V
, Bhatt, Gaurav
in
17β-Estradiol
/ Agonists
/ Binding Sites
/ Breast cancer
/ Drug Evaluation, Preclinical - methods
/ Epicatechin
/ Estradiol
/ Estradiol - analogs & derivatives
/ Estradiol - pharmacology
/ Estrogen Antagonists - metabolism
/ Estrogen Antagonists - pharmacology
/ Estrogen Receptor alpha - agonists
/ Estrogen Receptor alpha - antagonists & inhibitors
/ Estrogen Receptor alpha - metabolism
/ Estrogens - metabolism
/ Flavonoids
/ Flavonoids - chemistry
/ Flavonoids - pharmacology
/ Gene expression
/ Hesperidin
/ Humans
/ Kaempferol
/ Ligands
/ Molecular Conformation
/ Molecular Docking Simulation
/ Molecular Dynamics Simulation
/ Molecular modelling
/ Progesterone
/ Protein Binding
/ Proteins
/ Quercetin
/ Receptors, Estrogen - metabolism
/ Receptors, Estrogen - ultrastructure
/ Reporter gene
/ Selective estrogen receptor modulators
/ Tamoxifen
/ Tamoxifen - chemistry
/ Tamoxifen - pharmacology
/ Xenoestrogens
2019
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Determination and analysis of agonist and antagonist potential of naturally occurring flavonoids for estrogen receptor (ERα) by various parameters and molecular modelling approach
by
John Mary, Dixcy Jaba Sheeba
, Limaye, Anil M
, Sivaraman, Jayanthi
, Srivastava, Pratibha
, Puranik, Ninad V
, Bhatt, Gaurav
in
17β-Estradiol
/ Agonists
/ Binding Sites
/ Breast cancer
/ Drug Evaluation, Preclinical - methods
/ Epicatechin
/ Estradiol
/ Estradiol - analogs & derivatives
/ Estradiol - pharmacology
/ Estrogen Antagonists - metabolism
/ Estrogen Antagonists - pharmacology
/ Estrogen Receptor alpha - agonists
/ Estrogen Receptor alpha - antagonists & inhibitors
/ Estrogen Receptor alpha - metabolism
/ Estrogens - metabolism
/ Flavonoids
/ Flavonoids - chemistry
/ Flavonoids - pharmacology
/ Gene expression
/ Hesperidin
/ Humans
/ Kaempferol
/ Ligands
/ Molecular Conformation
/ Molecular Docking Simulation
/ Molecular Dynamics Simulation
/ Molecular modelling
/ Progesterone
/ Protein Binding
/ Proteins
/ Quercetin
/ Receptors, Estrogen - metabolism
/ Receptors, Estrogen - ultrastructure
/ Reporter gene
/ Selective estrogen receptor modulators
/ Tamoxifen
/ Tamoxifen - chemistry
/ Tamoxifen - pharmacology
/ Xenoestrogens
2019
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Determination and analysis of agonist and antagonist potential of naturally occurring flavonoids for estrogen receptor (ERα) by various parameters and molecular modelling approach
Journal Article
Determination and analysis of agonist and antagonist potential of naturally occurring flavonoids for estrogen receptor (ERα) by various parameters and molecular modelling approach
2019
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Overview
Most estrogen receptor α (ERα) ligands target the ligand binding domain (LBD). Agonist 17β-estradiol (E
) and tamoxifen (TM, known SERM), bind to the same site within the LBD. However, structures of ligand-bound complexes show that E
and TM induce different conformations of helix 12 (H12). During the molecular modelling studies of some naturally occurring flavonoids such as quercetin, luteolin, myricetin, kaempferol, naringin, hesperidin, galangin, baicalein and epicatechin with human ERα (3ERT and 1GWR), we observed that most of the ligands bound to the active site pocket of both 3ERT and 1GWR. The docking scores, interaction analyses, and conformation of H12 provided the data to support for the estrogenic or antiestrogenic potential of these flavonoids to a limited degree. Explicit molecular dynamics for 50 ns was performed to identify the stability and compatibility pattern of protein-ligand complex and RMSD were obtained. Baicalein, epicatechin, and kaempferol with 1GWR complex showed similar RMSD trend with minor deviations in the protein backbone RMSD against 1GWR-E
complex that provided clear indications that ligands were stable throughout the explicit molecular simulations in the protein and outcome of naringin-3ERT complex had an upward trend but stable throughout the simulations and all molecular dynamics showed stability with less than overall 1 Å deviation throughout the simulations. To examine their estrogenic or antiestrogenic potential, we studied the effect of the flavonoids on viability, progesterone receptor expression and 3xERE/3XERRE-driven reporter gene expression in ERα positive and estrogen responsive MCF-7 breast cancer cells. Epicatechin, myricetin, and kaempferol showed estrogenic potential at 5 µM concentration.
Publisher
Nature Publishing Group,Nature Publishing Group UK
Subject
/ Agonists
/ Drug Evaluation, Preclinical - methods
/ Estradiol - analogs & derivatives
/ Estrogen Antagonists - metabolism
/ Estrogen Antagonists - pharmacology
/ Estrogen Receptor alpha - agonists
/ Estrogen Receptor alpha - antagonists & inhibitors
/ Estrogen Receptor alpha - metabolism
/ Humans
/ Ligands
/ Molecular Docking Simulation
/ Molecular Dynamics Simulation
/ Proteins
/ Receptors, Estrogen - metabolism
/ Receptors, Estrogen - ultrastructure
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