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Docking Studies on Cyclooxygenases-2 Inhibitors based On Potential Ligand Binding Sites

by Karima Nekkaz, Ismail Daoud, Kawther Younes, Salima Merghache, Naouel Khebichat, Said Ghalem
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International Journal of Computer Applications
Foundation of Computer Science (FCS), NY, USA
Volume 87 - Number 1
Year of Publication: 2014
Authors: Karima Nekkaz, Ismail Daoud, Kawther Younes, Salima Merghache, Naouel Khebichat, Said Ghalem
10.5120/15173-3086

Karima Nekkaz, Ismail Daoud, Kawther Younes, Salima Merghache, Naouel Khebichat, Said Ghalem . Docking Studies on Cyclooxygenases-2 Inhibitors based On Potential Ligand Binding Sites. International Journal of Computer Applications. 87, 1 ( February 2014), 27-34. DOI=10.5120/15173-3086

@article{ 10.5120/15173-3086,
author = { Karima Nekkaz, Ismail Daoud, Kawther Younes, Salima Merghache, Naouel Khebichat, Said Ghalem },
title = { Docking Studies on Cyclooxygenases-2 Inhibitors based On Potential Ligand Binding Sites },
journal = { International Journal of Computer Applications },
issue_date = { February 2014 },
volume = { 87 },
number = { 1 },
month = { February },
year = { 2014 },
issn = { 0975-8887 },
pages = { 27-34 },
numpages = {9},
url = { https://ijcaonline.org/archives/volume87/number1/15173-3086/ },
doi = { 10.5120/15173-3086 },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
}
%0 Journal Article
%1 2024-02-06T22:04:49.035984+05:30
%A Karima Nekkaz
%A Ismail Daoud
%A Kawther Younes
%A Salima Merghache
%A Naouel Khebichat
%A Said Ghalem
%T Docking Studies on Cyclooxygenases-2 Inhibitors based On Potential Ligand Binding Sites
%J International Journal of Computer Applications
%@ 0975-8887
%V 87
%N 1
%P 27-34
%D 2014
%I Foundation of Computer Science (FCS), NY, USA
Abstract

In the last years, the development of the drug for the treatment of inflammation is very fast. The inflammation is a first-rate example of a disease that symbolizes turmoil in normal host defense systems. COX-2 is an oxido-reductase having a role in prostaglandin biosynthesis, inflammatory responses and in cardiovascular events. COX-2 has gained special focus on research since past few decades. The compounds isolated from plants have good inhibitory effects against cyclooxygenase. In this study, Molecular modeling and docking analysis were used to predict and understand interactions between COX-2 and some compounds isolated from Artemisia arborescensL. The approach is applicable in engineering 3D structures of enzymatic models, and studying interactions of active site residues with ligands show that the three compounds: L9, L8 and L4 give the best results, so they may be effective as the potential inhibitor compound against COX-2 protein and can be evaluated as anti-inflammatory drug molecule using clinical trials.

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Index Terms

Computer Science
Information Sciences

Keywords

Anti-inflammation COX-2 Cycloprodigiosin Molecular docking Artemisia arborescensL Interactions

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