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Patchreenart Saparpakorn. Binding mode study of estradiol in complex with Estrogen receptor beta by computational methods. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2017.
Binding mode study of estradiol in complex with Estrogen receptor beta by computational methods
Name: Supawadee Sainimnuan
Organization :
Kasetsart University. Faculty of Science
Name: Warabhorn Boonyarat
Organization :
Kasetsart University. Faculty of Science
Name: Autchara Namkhaw
Organization :
Kasetsart University. Faculty of Science
Name: Supa Hannongbua
Organization :
Kasetsart University. Faculty of Science
Name: Patchreenart Saparpakorn
Organization :
Kasetsart University. Faculty of Science
Email :
fscipnsk@ku.ac.th
keyword:
Estrogen receptors beta
LCSH:
Estradiol
LCSH:
Alzheimer's disease
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) in
complex with ERβ is used to study 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. From the results, MD simulations reveals 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 interaction of
estradiol. The H-bond interactions to amino acid in the binding pocket are Met35, Leu38,
Met76, Leu79, Gly212, His215, and Leu216. Information from the study can indicate the
structural effect of EST during the binding and can use for further analysis in order to
improve the activity of this derivative.
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2017
Modified:
2562-08-26
Issued:
2019-08-26
บทความ/Article
application/pdf
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Her Royal Hghness Princess Chulabhorn Mahidol and King Mongkut's University of Technology North Bangkok Faculty of Applied Science. Pure and Applied Chemistry International Conference (PACCON 2017) (pp.1393-1396). Bangkok : Chemical Society of Thailand under the Patronage of Her Royal Hghness Princess Chulabhorn Mahidol
eng
©copyrights King Mongkut's University of Technology North Bangkok
RightsAccess:
ใช้เวลา
0.034547 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
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Warabhorn Boonyarat
| Title | Contributor | Type |
|---|---|---|
| Binding mode study of estradiol in complex with Estrogen receptor beta by computational methods
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| Binding mode study of estradiol in complex with Estrogen receptor beta by computational methods
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มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Bandit Khamsri;Bongkochawan Pakamwong;Bunrat Tharat;Kotchakorn Yotyiamkrae;Paptawan Thongdee;Thitima Chuansupak;Naruedon Phusi;Chayanin Hanwarinroj;Kampanart Chayajarus;Pharit Kamsri;Auradee Punkvang;Nitima Suttipanta;Patchreenart Saparpakorn;Supa Hannongbua;Khomson Suttisintong;Prasat Kittakoop;James Spencer;Adrian Mulholland;Pornpan Pungpo | บทความ/Article | |
| Computer aided molecular design of ATPase inhibitors in a series of 7-chloro-4-piperazinoquinoline derivatives: molecular docking calculations
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Bongkochawan Pakamwong;Kotchakorn Yotyiamkrae;Paptawan Thongdee;Bunrat Tharat;Bandit Khamsri;Thitima Chuansupak;Naruedon Phusi;Chayanin Hanwarinroj;Kampanart Chayajarus;Pharit Kamsri;Auradee Punkvang;Nitima Suttipanta;Patchreenart Saparpakorn;Supa Hannongbua;Prasat Kittakoop;Ubonsree Leartsakulpanich;Khomson Suttisintong;James Spencer;Adrian Mulholland;Pornpan Pungpo | บทความ/Article | |
| Rational design of PknB inhibitors in class of 4-oxo-crotonic acid derivatives as highly potent anti-tuberculosis agents
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Chayanin Hanwarinroj;Naruedon Phusi;Kampanart Chayajarus;Pharit Kamsri;Auradee Punkvang;Nitima Suttipanta;Patchreenart Saparpakorn;Supa Hannongbua;Khomson Suttisintong;Prasat Kittakoop;James Spencer;Adrian Mulholland;Pornpan Pungpo | บทความ/Article | |
| Molecular docking study of pyrrolyl benzohydrazide derivatives to explore the structure requirements of InhA inhibitors
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Paptawan Thongdee;Bongkochawan Pakamwong;Kotchakorn Yotyiamkrae;Bunrat Tharat;Bundit Khamsri;Thitima Chuansupak;Naruedon Phusi;Chayanin Hanwarinroj;Kampanart Chayajarus;Pharit Kamsri;Auradee Punkvang;Nitima Suttipanta;Patchreenart Saparpakorn;Supa Hannongbua;Prasat Kittakoop;Ubonsree Leartsakulpanich;Khomson Suttisintong;James Spencer;Adrian Mulholland;Pornpan Pungpo | บทความ/Article | |
| Studies of sildenafil and phosphodiesterase type 5 binding properties by using computational methods
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Bunpot Intarathat;Autchara Namkhaw;Supawadee Srinimnuan;Supa Hannongbua;Patchreenart Saparpakorn | บทความ/Article | |
| Target identification of hopeahainol C for antibacterial activity
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Kanokorn Sudto;Chompoonuch Tancharoen;Darinee Phromyothin;Patchreenart Saparpakorn;Yan Hua Qin;Srunya Vajrodaya;Supanna Techasakul;Hui-Ming Ge;Ren Xiang Tan;Supa Hannongbua | บทความ/Article | |
| 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 | |
| 3D-QSAR studies on HIV-1 protease inhibitors using tertiary amines as P2-ligands from Darunavir analogue
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Theerawat Jantarat;Danudet Koarat;Patchreenart Saparpakorn;Supa Hannongbua | บทความ/Article | |
| Molecular modeling of moracins as ATPase inhibitors of MTB DNA gyrase
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Pharit Kamsri;Auradee Punkvang;Patchreenart Saparpakorn;Supa Hannongbua;Khomson Suttisintong;Prasat Kittakoop;Spencer, James;Mulholland, Adrian;Kanchiyaphat Ariyachaokun;Pornpan Pungpo | บทความ/Article | |
| Molecular modelling of Mycobacterium tuberculosis GyrB inhibitors as anti-tuberculosis agent
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Naruedon Phusi;Thimpika Pornprom;Sornsawan Batthong;Paptawan Thongdee;Bongkochawan Pakamwong;Bandit Khamsri;Chayanin Hanwarinroj;Kampanart Chayajarus;Kanchiyaphat Ariyachaokun;Pharit Kamsri;Auradee Punkvang;Patchreenart Saparpakorn;Supa Hannongbua;Khomson Suttisintong;Prasat Kittakoop;Spencer, James;Mulholland, Adrian;Pornpan Pungpo | บทความ/Article | |
| Molecular docking calculations of novel pyrrolyl benzohydrazide and pyrrolyl benzamide derivatives InhA inhibitors as anti-tuberculosis agents
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Issaraporn Saenglum;Paptawan Tongdee;Naruedon Phusi;Chayanin Hanwarinroj;Thimpika Pornprom;Sornsawan Batthong;Kampanart Chayajarus;Kanchiyaphat Ariyachaokun;Pharit Kamsri;Auradee Punkvang;Patchreenart Saparpakorn;Supa Hannongbua;Khomson Suttisintong;Prasat Kittakoop;Spencer, James;Mulholland, Adrian;Pornpan Pungpo | บทความ/Article | |
| The investigations of binding interactions between benzofuran derivatives and MTB GyrB ATPase domain binding site based on molecular dynamics simulations
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Bandit Khamsri;Bongkochawan Pakamwong;Paptawan Thongdee;Naruedon Phusi;Chayanin Hanwarinroj;Kampanart Chayajarus;Sornsawan Batthong;Kanchiyaphat Ariyachaokun;Pharit Kamsri;Auradee Punkvang;Patchreenart Saparpakorn;Supa Hannongbua;Khomson Suttisintong;Ubolsree Leartsakulpanich;Prasat Kittakoop;Spencer, James;Mulholland, Adrian;Pornpan Pungpo | บทความ/Article | |
| Elucidating the binding interaction and binding free energy of DprE1 inhibitors via molecular docking calculations and molecular dynamics simulations
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Chayanin Hanwarinroj;Naruedon Phusi;Sornsawan Batthong;Kampanart Chayajarus;Kanchiyaphat Ariyachaokun;Pharit Kamsri;Auradee Punkvang;Patchreenart Saparpakorn;Supa Hannongbua;Khomson Suttisintong;Prasat Kittakoop;Noriyuki, Kurita;Spencer, James;Mulholland, Adrian;Pornpan Pungpo | บทความ/Article | |
| Interaction and structural requirement of 4-thiazolidinone (rhodanine) inhibitors as potential anti-tuberculosis agents: MD simulations
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Thimpika Pornprom;Bandit Khamsri;Bongkochawan Pakamwong;Paptawan Thongdee;Issaraporn Saenglam;Naruedon Phusi;Chayanin Hanwarinroj;Sornsawan Batthong;Kampanart Chayajarus;Kanchiyaphat Ariyachaokun;Kanchiyaphat Ariyachaokun;Pharit Kamsri;Auradee Punkvang;Patchreenart Saparpakorn;Supa Hannongbua;Khomson Suttisintong;Prasat Kittakoop;James Spencer;Mulholland, Adrian;Pornpan Pungpo | บทความ/Article | |
| Design DNA gyrase inhibitors of 4-aminoquinoline derivatives as anti-tuberculosis: molecular docking calculations, molecular dynamics simulations and 3D-QSAR study
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Bongkochawan Pakamwong;Paptawan Thongdee;Sornsawan Batthong;Bandit Khamsri;Naruedon Phusi;Chayanin Hanwarinroj;Kampanart Chayajarus;Kanchiyaphat Ariyachaokun;Pharit Kamsri;Auradee Punkvang;Patchreenart Saparpakorn;Supa Hannongbua;Prasat Kittakoop;Ubolsree Leartsakulpanich;Khomson Suttisintong;Spencer, James;Mulholland, Adrian;Pornpan Pungpo | บทความ/Article | |
| Insight into crucial interaction of nitrothiazole derivatives as highly potential GyrB inhibitors using computer aided molecular design approaches
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Paptawan Thongdee;Bongkochawan Pakamwong;Bandit Khamsri;Naruedon Phusi;Chayanin Hanwarinroj;Kampanart Chayajarus;Sornsawan Batthong;Kanchiyaphat Ariyachaokun;Pharit Kamsri;Auradee Punkvang;Patchreenart Saparpakorn;Supa Hannongbua;Prasat Kittakoop;Ubolsree Leartsakulpanich;Khomson Suttisintong;Spencer, James;Mulholland, Adrian;Pornpan Pungpo | บทความ/Article |