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:: Volume 24, Issue 6 (2-2017) ::
Journal of Ilam University of Medical Sciences 2017, 24(6): 203-212 Back to browse issues page
Pharmaceutical Inhibitor Design against Cyclooxygenase2 to Reduce the Inflammation and Pain
Pouyan Asadi *1, Elahe Alivaisi2, Nazanin Norollahi moghadam3
1- Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran , cellchem2016@gmail.com
2- Dept of Clinical Biochemistry, Faculty of Medicine, Ilam University of Medical Sciences, Ilam, Iran
3- Dept of Chemistry, Faculty of Science, University of Payam Noor Behshahr, Behshahr, Iran
Abstract:   (5773 Views)

Introduction: In the current study, to reduce the side effects of anti-inflammatory drugs and increase their specificity, a new pharmaceutical inhibitor was designed by computational Biology and Bioinformatics knowledge.

Materials & methods: For this purpose, first, 150000 compounds with medicinal properties from ZINC database and also the files related to the structure of the enzyme cyclooxygenase2 from RCSB (Research Collaboratory for Structural Bioinformatics) were extracted. After preparing them, all of these chemical compounds were docked with the target enzyme in order to select the best pharmaceutical inhibitor (ligand).

Findings: After checking the computation, 10 compounds of ligands that were the results of Docking, were selected according to the Gibbs free energy (least ΔG). Based on the results of the docking operation, inhibitor binding to cox2 causes conformational changes of enzyme, potential energy reduction, and increasing the stability of inhibitor-enzyme complex.

Discussion & conclusions: According to the results obtained from the study, the inhibitors can reduce the inflammation and pain in different inflammatory diseases, by placing in the active site on the basis of more specificity and finally less toxicity.

Keywords: Cyclooxygenase2, Molecular docking, Nonsteroidal anti-inflammatory drug, Virtual screening, molecular dynamics
Full-Text [PDF 638 kb]   (4832 Downloads)    
Type of Study: Research | Subject: biology
Received: 2016/01/25 | Accepted: 2016/05/2 | Published: 2017/03/12
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Asadi P, Alivaisi E, Norollahi moghadam N. Pharmaceutical Inhibitor Design against Cyclooxygenase2 to Reduce the Inflammation and Pain . Journal of Ilam University of Medical Sciences 2017; 24 (6) :203-212
URL: http://sjimu.medilam.ac.ir/article-1-3336-en.html


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Volume 24, Issue 6 (2-2017) Back to browse issues page
مجله دانشگاه علوم پزشکی ایلام Journal of Ilam University of Medical Sciences
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