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Molecular docking analysis of curcumin analogues with COX-2
- Source :
- Bioinformation
- Publication Year :
- 2017
- Publisher :
- Biomedical Informatics, 2017.
-
Abstract
- 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.
- Subjects :
- 0301 basic medicine
030103 biophysics
biology
Stereochemistry
Molecular Docking Analysis
Active site
molecular docking
General Medicine
Hypothesis
AutoDock
curcumin analogues
03 medical and health sciences
chemistry.chemical_compound
chemistry
Docking (molecular)
DOCK
biology.protein
Curcumin
Selectivity
Autodock
Subjects
Details
- ISSN :
- 09732063 and 09738894
- Volume :
- 13
- Database :
- OpenAIRE
- Journal :
- Bioinformation
- Accession number :
- edsair.doi.dedup.....dccbf372a770f5b1221c31ca7263a047
- Full Text :
- https://doi.org/10.6026/97320630013356