scholarly journals Molecular Docking and 3D-Pharmacophore Modeling to Study the Interactions of Chalcone Derivatives with Estrogen Receptor Alpha

2017 ◽  
Vol 10 (4) ◽  
pp. 81 ◽  
Author(s):  
Muchtaridi Muchtaridi ◽  
Hasna Syahidah ◽  
Anas Subarnas ◽  
Muhammad Yusuf ◽  
Sharon Bryant ◽  
...  
Keyword(s):  
Estrogen Receptor ◽  
Molecular Docking ◽  
Estrogen Receptor Alpha ◽  
Pharmacophore Modeling ◽  
Receptor Alpha ◽  
Chalcone Derivatives ◽  
3D Pharmacophore

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

scholarly journals BINARY QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS IN RETROSPECTIVE STRUCTURE-BASED VIRTUAL SCREENING CAMPAIGNS TARGETING ESTROGEN RECEPTOR ALPHA

2017 ◽  
Vol 10 (12) ◽  
pp. 206 ◽  
Author(s):  
Enade Perdana Istyastono ◽  
Nunung Yuniarti ◽  
Maywan Hariono ◽  
Sri Hartati Yuliani ◽  
Florentinus Dika Octa Riswanto
Keyword(s):  
Estrogen Receptor ◽  
Molecular Docking ◽  
Estrogen Receptor Alpha ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Structure ◽  
Qsar Analysis ◽  
Receptor Alpha ◽  
Structure Activity ◽  
Binary Qsar ◽  
F Measure

  Objective: The objective of this study is to construct predictive unbiased structure-based virtual screening (SBVS) protocols to identify potent ligands for estrogen receptor alpha by combining molecular docking, protein-ligand interaction fingerprinting (PLIF), and binary quantitative structure-activity relationship (QSAR) analysis using recursive partition and regression tree method.Methods: Employing the enhanced version of a directory of useful decoys, SBVS protocols using molecular docking simulations, and PLIF were constructed and retrospectively validated. To avoid bias, SMILES format of the compounds was used. The predictive abilities of the SBVS protocols were then compared based on the enrichment factor (EF) and the F-measure values.Results: The SBVS protocols resulted in this research were SBVS_1 (employing docking scores of the best pose on every compound to rank the results and selecting compounds within 1% false positives as positive), SBVS_2 (employing decision tree resulted from the binary QSAR analysis using docking scores and PLIF bitstrings of the best pose of every compound as descriptors), and SBVS_3 (employing decision tree resulted from the binary QSAR analysis using ensemble PLIF of the selected poses from optimized docking score as the cutoff). The EF values of SBVS_1, SBVS_2, and SBVS_3 are 28.315, 576.084, and 713.472, respectively, while their F-measure values are 0.310, 0.573, and 0.769, respectively.Conclusion: Highly predictive unbiased SBVS protocols to identify potent estrogen receptor alpha ligands were constructed. Further application in prospective screening is therefore highly suggested.

scholarly journals Estrogenic activity of lignin-derivable alternatives to bisphenol A assessed via molecular docking simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (36) ◽  
pp. 22149-22158
Author(s):  
Alice Amitrano ◽  
Jignesh S. Mahajan ◽  
LaShanda T. J. Korley ◽  
Thomas H. Epps
Keyword(s):  
Estrogen Receptor ◽  
Molecular Docking ◽  
Bisphenol A ◽  
Endocrine Disruptor ◽  
Estrogen Receptor Alpha ◽  
Estrogenic Activity ◽  
Docking Simulations ◽  
Receptor Alpha ◽  
Structure Activity Relationships ◽  
Structure Activity

This article explores lignin-derivable bisphenols as alternatives to bisphenol A – a suspected endocrine disruptor – by investigating their structure-activity relationships with respect to estrogen receptor alpha via molecular docking.

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