Molecular docking analysis of curcumin analogues with COX-2

Curcumin analogues were evaluated for COX-2 inhibitory as anti-inflammatory activities. The designed analogues significantly enhance COX-2 selectivity. The three compounds could dock into the active site of COX-2 successfully. The binding energies of -8.2, - 7.6 and -7.5 kcal/mol were obtained for t...

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Detalles Bibliográficos
Autores principales: Sohilait, Mario Rowan, Pranowo, Harno Dwi, Haryadi, Winarto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2017
Materias:
Hypothesis
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5712779/
https://www.ncbi.nlm.nih.gov/pubmed/29225427
http://dx.doi.org/10.6026/97320630013356
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author Sohilait, Mario Rowan
Pranowo, Harno Dwi
Haryadi, Winarto
author_facet Sohilait, Mario Rowan
Pranowo, Harno Dwi
Haryadi, Winarto
author_sort Sohilait, Mario Rowan
collection PubMed
description Curcumin analogues were evaluated for COX-2 inhibitory as anti-inflammatory activities. The designed analogues significantly enhance COX-2 selectivity. The three compounds could dock into the active site of COX-2 successfully. The binding energies of -8.2, - 7.6 and -7.5 kcal/mol were obtained for three analogues of curcumin respectively. Molecular docking study revealed the binding orientations of curcumin analogues in the active sites of COX-2 towards the design of potent inhibitors.
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spelling pubmed-57127792017-12-08 Molecular docking analysis of curcumin analogues with COX-2 Sohilait, Mario Rowan Pranowo, Harno Dwi Haryadi, Winarto Bioinformation Hypothesis Curcumin analogues were evaluated for COX-2 inhibitory as anti-inflammatory activities. The designed analogues significantly enhance COX-2 selectivity. The three compounds could dock into the active site of COX-2 successfully. The binding energies of -8.2, - 7.6 and -7.5 kcal/mol were obtained for three analogues of curcumin respectively. Molecular docking study revealed the binding orientations of curcumin analogues in the active sites of COX-2 towards the design of potent inhibitors. Biomedical Informatics 2017-11-30 /pmc/articles/PMC5712779/ /pubmed/29225427 http://dx.doi.org/10.6026/97320630013356 Text en © 2017 Biomedical Informatics http://creativecommons.org/licenses/by/3.0/ This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
spellingShingle Hypothesis
Sohilait, Mario Rowan
Pranowo, Harno Dwi
Haryadi, Winarto
Molecular docking analysis of curcumin analogues with COX-2
title Molecular docking analysis of curcumin analogues with COX-2
title_full Molecular docking analysis of curcumin analogues with COX-2
title_fullStr Molecular docking analysis of curcumin analogues with COX-2
title_full_unstemmed Molecular docking analysis of curcumin analogues with COX-2
title_short Molecular docking analysis of curcumin analogues with COX-2
title_sort molecular docking analysis of curcumin analogues with cox-2
topic Hypothesis
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5712779/
https://www.ncbi.nlm.nih.gov/pubmed/29225427
http://dx.doi.org/10.6026/97320630013356
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