PHARMACEUTICAL INHIBITOR DESIGN AGAINST CYCLOOXYGENASE2 TO REDUCE THE INFLAMMATION AND PAIN

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ASADI P.; ALIVAISI E.; NOROLLAHIMOGHADAM N.

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Journal: JOURNAL OF ILAM UNIVERSITY OF MEDICAL SCIENCES Year:2017 | Volume:24 | Issue:6 Page(s): 203-212

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Information Journal Paper

Title

PHARMACEUTICAL INHIBITOR DESIGN AGAINST CYCLOOXYGENASE2 TO REDUCE THE INFLAMMATION AND PAIN

Author(s)

ASADI P. | ALIVAISI E. | NOROLLAHIMOGHADAM N. | Issue Writer Certificate

Keywords

CYCLOOXYGENASE2Q1

MOLECULAR DOCKINGQ1

NONSTEROIDAL ANTI-INFLAMMATORY DRUGQ1

VIRTUAL SCREENINGQ1

MOLECULAR DYNAMICSQ1

Abstract

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.

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APA: Copy

ASADI, P., ALIVAISI, E., & NOROLLAHIMOGHADAM, N.. (2017). PHARMACEUTICAL INHIBITOR DESIGN AGAINST CYCLOOXYGENASE2 TO REDUCE THE INFLAMMATION AND PAIN. JOURNAL OF ILAM UNIVERSITY OF MEDICAL SCIENCES, 24(6), 203-212. SID. https://sid.ir/paper/90357/en

Vancouver: Copy

ASADI P., ALIVAISI E., NOROLLAHIMOGHADAM N.. PHARMACEUTICAL INHIBITOR DESIGN AGAINST CYCLOOXYGENASE2 TO REDUCE THE INFLAMMATION AND PAIN. JOURNAL OF ILAM UNIVERSITY OF MEDICAL SCIENCES[Internet]. 2017;24(6):203-212. Available from: https://sid.ir/paper/90357/en

IEEE: Copy

P. ASADI, E. ALIVAISI, and N. NOROLLAHIMOGHADAM, “PHARMACEUTICAL INHIBITOR DESIGN AGAINST CYCLOOXYGENASE2 TO REDUCE THE INFLAMMATION AND PAIN,” JOURNAL OF ILAM UNIVERSITY OF MEDICAL SCIENCES, vol. 24, no. 6, pp. 203–212, 2017, [Online]. Available: https://sid.ir/paper/90357/en

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