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Patchreenart Saparpakorn. Studies of sildenafil and phosphodiesterase type 5 binding properties by using computational methods. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2018.
Studies of sildenafil and phosphodiesterase type 5 binding properties by using computational methods
Name: Bunpot Intarathat
Organization :
Faculty of Science. Kasetsart University
Name: Autchara Namkhaw
Organization :
Faculty of Science. Kasetsart University
Name: Supawadee Srinimnuan
Organization :
Faculty of Science. Kasetsart University
Name: Supa Hannongbua
Organization :
Faculty of Science. Kasetsart University
Name: Patchreenart Saparpakorn
Organization :
Faculty of Science. Kasetsart University
Email :
fscipnsk@ku.ac.th
keyword:
Computational methods
LCSH:
Phosphodiesterases
LCSH:
Molecular dynamics
Abstract:
Phosphodiesterase type 5 (PDE5) is one of significant eleven isozymes of
phosphodiesterases (PDEs) involving hypertension and erectile dysfunction (ED) disease.
The treatment of these disorder has been affected via the use of strong PDE selective drugs.
In this work, the crystallographic data were complexed between sildenafil and PDE5 was
chosen to study the physical movement in the dynamic conditions using molecular dynamics
(MD). The simulations were performed for 100 ns using GROMACs program with
Amber99SB forcefield. From MD simulations, there are important residues forming
hydrogen bond (TYR664), Pi-Pi interactions (PHE820) and HPi (VAL782 and LEU804)
interactions. The equilibrated complex structure was further investigated using quantum
mechanical (QM) calculations to study binding interactions between ligand and protein in the
binding pocket. The results indicate important interactions between sildenafil and PDE5 and
provide insights for designing new potent PDE5 inhibitors.
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2018
Modified:
2019-07-22
Issued:
2019-07-18
บทความ/Article
application/pdf
BibliograpyCitation :
In Prince of Songkla University Faculty of Science. Pure and Applied Chemistry International Conference (PACCON 2018) (pp.PH93-PH96). Songkla : Prince of Songkla University
eng
©copyrights King Mongkut's University of Technology North Bangkok
RightsAccess:
ใช้เวลา
0.036076 วินาที
Bunpot Intarathat
| Title | Contributor | Type |
|---|---|---|
| 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 | |
| Virtual screening for selective PDE5 ihnibitors from Thai Natural Product Database
มหาวิทยาลัยเกษตรศาสตร์ Bunpot Intarathat | Patchreenart Saparpakorn Supa Hannongbua | วิทยานิพนธ์/Thesis |
Autchara Namkhaw
| Title | Contributor | Type |
|---|---|---|
| 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 | |
| Binding mode study of estradiol in complex with Estrogen receptor beta by computational methods
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| Structure-based virtual screening on Thai natural products database for novel NS3 protease dengue virus inhibitors
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Supawadee Srinimnuan
| Title | Contributor | Type |
|---|---|---|
| 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 |
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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 |