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Supawadee Sainimnuan. Key binding interaction between estrogen receptor beta and estradiol, genistein and sulphonamide by computation methods. Master's Degree(Chemistry). Kasetsart University. Office of the University Library. : Kasetsart University, 2017.
Key binding interaction between estrogen receptor beta and estradiol, genistein and sulphonamide by computation methods
Name: Supawadee Sainimnuan
Classification :.LCCS: QP572.E85
LCSH:
Estradiol
LCSH:
Genistein
LCSH:
Sulfonamides
Abstract:
Estrogen receptors beta (ERβ) is highly expressed in the hippocampus and cerebral cortex, which is part of the brain associated with learning and creating memory formation. ERβ has become the focus of investigation as a potential drug target for using in the prevention and treatment of Alzheimer's disease (AD). In this work, estradiol (EST), genistein (GEN) and phydroxybenzenesulphonamide (SU) in complex with ERβ are applied to investigate the binding mode using molecular dynamics simulations. 100 ns of MD simulations were performed by using Amber99SB protein, nucleic AMBER94 force field in GROMACS 4.5.5 program for generating proteins and ACPYPE force field for generating ligands. From the results, MD simulations reveal the stabilized complex structures after 30 ns and key amino acids for the binding are also investigated. Conformations of 30-100 ns MD trajectories are further clustered based on their conformations. The first conformational cluster posed the highest contribution of the conformations from MD trajectories is selected for analyzing the binding interactions of EST, GEN and SU. The H-bond interactions to amino acid in the binding pocket of inhibitors are found. The key amino acids forming H-bond interactions of EST revealed H-bond interactions to amino acids in the binding pocket are Leu298, Glu305, Leu339, Phe356, His475 and Leu476. GEN in the binding pocket are Met295, Leu298, Glu305, Met340, Leu343, Arg346, Phe356, Ile376 and Leu476. SU revealed H-bond interactions to amino acid in the binding pocket are Leu298, Glu305, Met336, Leu339, Met340, Phe356, His475, Leu476 and Met479. Information from the study can indicate the structural effect of EST, GEN and SU during the binding and can be used for further analysis in order to improve the activity of these derivatives.
Kasetsart University. Office of the University Library
Address:
Bangkok
Email:
tdckulib@ku.ac.th
Name: Patchreenart Saparpakorn
Role:
Thesis Advisor
Name: Supa Hannongbua
Role:
Thesis Co-Advisor
Created:
2017
Modified:
2023-06-29
Issued:
2023-06-29
วิทยานิพนธ์/Thesis
application/pdf
URL: https://kasetsart.idm.oclc.org/login?url=https://www.lib.ku.ac.th/KUthesis/2560/supawadee-sai-all.pdf
CallNumber:
QP572.E85.S87
eng
DegreeName: Master of Science
Level: Master's Degree
Descipline: Chemistry
Grantor: Kasetsart University
©copyrights Kasetsart University
RightsAccess:
ใช้เวลา
0.022374 วินาที
Supawadee Sainimnuan
| Title | Contributor | Type |
|---|---|---|
| Binding mode study of estradiol in complex with Estrogen receptor beta by computational methods
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Supawadee Sainimnuan;Warabhorn Boonyarat;Autchara Namkhaw;Supa Hannongbua;Patchreenart Saparpakorn | บทความ/Article | |
| Key binding interaction between estrogen receptor beta and estradiol, genistein and sulphonamide by computation methods
มหาวิทยาลัยเกษตรศาสตร์ Supawadee Sainimnuan | Patchreenart Saparpakorn Supa Hannongbua | วิทยานิพนธ์/Thesis |
Patchreenart Saparpakorn
Supa Hannongbua