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Patchreenart Saparpakorn. Binding investigation of 8-hydroxyquinoline derivative as dengue virus NS3 protease inhibitor using molecular modeling. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2016.
Binding investigation of 8-hydroxyquinoline derivative as dengue virus NS3 protease inhibitor using molecular modeling
Name: Autchara Namkhaw
Organization :
Kasetsart University. Faculty of Science
Name: Nuttapon Wiriyatanakorn
Organization :
Kasetsart University. Faculty of Science
Name: Pornpan Pungpo
Organization :
UbonRatchathani 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
LCSH:
Dengue viruses
-- Treatment
Abstract:
Dengue virus (DENV) is the cause of dengue fever.NS3 protease (NS3pro) is an
essential enzyme in the DENV. 8-hydroxyquinoline derivatives are found as potent NS3
protease inhibitors. In order to investigate the structural effect of this derivative, the aim of
this work is to study the binding between DENV NS3pro and an8-hydroxyquinoline
derivative using molecular modeling. Binding of the inhibitor into NS3pro/NS2B is
investigated using GOLD molecular docking program. Molecular dynamics (MD)
simulations for 50 ns are then performed by using GROMACs program. From the results,
MD simulations reveal the stabilized complex structure after 10 ns and key amino acids for
the binding are also investigated. Five conformational clusters posed the high contribution of
the conformations from MD trajectories are selected for analyzing the binding interaction in
NS3pro/NS2B. H-bond interaction to catalytic amino acids (HIS51 and SER135) and other
amino acids in NS3pro binding pocket (LEU128, ASP129, PHE130, PRO132, GLY133,
GLY151, and TYR161) are found. Information from the study can indicate the structural
effect of 8-hydroxyquinoline derivative 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:
2016
Modified:
2023-01-09
Issued:
2023-01-09
บทความ/Article
application/pdf
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn and Chulalongkorn University Faculty of science. Pure and Applied Chemistry International Conference (PACCON 2016) (pp.1395-1398). Bangkok : Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn
eng
©copyrights King Mongkut's University of Technology North Bangkok
RightsAccess:
ใช้เวลา
0.054988 วินาที
Autchara Namkhaw
| Title | Contributor | Type |
|---|---|---|
| Binding investigation of 8-hydroxyquinoline derivative as dengue virus NS3 protease inhibitor using molecular modeling
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Autchara Namkhaw;Nuttapon Wiriyatanakorn;Pornpan Pungpo;Supa Hannongbua;Patchreenart Saparpakorn | บทความ/Article |
Nuttapon Wiriyatanakorn
| Title | Contributor | Type |
|---|---|---|
| Binding investigation of 8-hydroxyquinoline derivative as dengue virus NS3 protease inhibitor using molecular modeling
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Autchara Namkhaw;Nuttapon Wiriyatanakorn;Pornpan Pungpo;Supa Hannongbua;Patchreenart Saparpakorn | บทความ/Article |
Pornpan Pungpo
| Title | Contributor | Type |
|---|---|---|
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Patchreenart Saparpakorn
| Title | Contributor | Type |
|---|---|---|
| Binding investigation of 8-hydroxyquinoline derivative as dengue virus NS3 protease inhibitor using molecular modeling
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