Journal:FLS:1
From Proteopedia
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<b>Molecular Tour</b><br> | <b>Molecular Tour</b><br> | ||
| - | Curcumin possess anti-inflammatory activity. The binding of curcumin with PLA<sub>2</sub> was studied using X-ray crystallography. Since the electron density found in the active site did not match with curcumin, 2-methoxycyclohexa-2-5-diene-1,4-dione (MCW) (the photo-degraded product of curcumin) <scene name='Journal:FLS:1/Cv/3'>was fitted</scene> in the unexplained electron density. To understand the binding mode of actual curcumin, molecular docking studies was carried out. Both crystallographic and docked structures were superimposed with respect to the ligand position and identified that curcumin is binding in the hydrophobic cavity of PLA<sub>2</sub> with a binding energy -16.81 Kcal/mol. The binding mode is in such a manner that it can prevent the entry of substrate to the hydrophobic active site. These studies indicate that curcumin can be act as an inhibitor to PLA<sub>2</sub>. | + | <scene name='Journal:FLS:1/Cv/4'>Curcumin</scene> possess anti-inflammatory activity. The binding of curcumin with PLA<sub>2</sub> was studied using X-ray crystallography. Since the electron density found in the active site did not match with curcumin, 2-methoxycyclohexa-2-5-diene-1,4-dione (MCW) (the photo-degraded product of curcumin) <scene name='Journal:FLS:1/Cv/3'>was fitted</scene> in the unexplained electron density. To understand the binding mode of actual curcumin, molecular docking studies was carried out. Both crystallographic and docked structures were superimposed with respect to the ligand position and identified that curcumin is binding in the hydrophobic cavity of PLA<sub>2</sub> with a binding energy -16.81 Kcal/mol. The binding mode is in such a manner that it can prevent the entry of substrate to the hydrophobic active site. These studies indicate that curcumin can be act as an inhibitor to PLA<sub>2</sub>. |
Revision as of 11:29, 20 June 2012
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Crystal structure of porcine pancreatic phospholipase A2 in complex with 2-methoxycyclohexa-2-5-diene-1,4-dione
K V Dileep, I Tintu, P K Mandal, P Karthe, M Haridas and C Sadasivan[1]
Molecular Tour
possess anti-inflammatory activity. The binding of curcumin with PLA2 was studied using X-ray crystallography. Since the electron density found in the active site did not match with curcumin, 2-methoxycyclohexa-2-5-diene-1,4-dione (MCW) (the photo-degraded product of curcumin) in the unexplained electron density. To understand the binding mode of actual curcumin, molecular docking studies was carried out. Both crystallographic and docked structures were superimposed with respect to the ligand position and identified that curcumin is binding in the hydrophobic cavity of PLA2 with a binding energy -16.81 Kcal/mol. The binding mode is in such a manner that it can prevent the entry of substrate to the hydrophobic active site. These studies indicate that curcumin can be act as an inhibitor to PLA2.
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