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Interactions of selected indole derivatives with phospholipase A₂: in silico and in vitro analysis.
- Source :
-
Journal of molecular modeling [J Mol Model] 2013 Apr; Vol. 19 (4), pp. 1811-7. Date of Electronic Publication: 2013 Jan 13. - Publication Year :
- 2013
-
Abstract
- Phospholipase A2 (PLA₂) is one of the key enzymes involved in the formation of inflammatory mediators. Inhibition of PLA₂ is considered to be one of the efficient methods to control inflammation. In silico docking studies of 160 selected indole derivatives performed against porcine pancreatic PLA₂ (ppsPLA2) suggested that, CID2324681, CID8617 (indolebutyric acid or IBA), CID22097771 and CID802 (indoleacetic acid or IAA) exhibited highest binding energies. In silico analysis was carried out to predict some of the ADME properties. The binding potential of these compounds with human non pancreatic secretory PLA₂ (hnpsPLA₂) was determined using molecular docking studies. In order to corroborate the in silico results, enzyme kinetics and isothermal titration calorimetric analysis of the two selected compounds, IAA and IBA were performed against ppsPLA₂. From the analysis, it was concluded that IAA and IBA can act as competitive inhibitors to the enzyme and may be used as anti inflammatory agents.
- Subjects :
- Animals
Binding Sites
Humans
Isoenzymes antagonists & inhibitors
Isoenzymes chemistry
Kinetics
Molecular Docking Simulation
Pancreas chemistry
Pancreas enzymology
Phospholipase A2 Inhibitors
Protein Binding
Swine
Thermodynamics
Anti-Inflammatory Agents chemistry
Enzyme Inhibitors chemistry
Indoleacetic Acids chemistry
Indoles chemistry
Phospholipases A2 chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 0948-5023
- Volume :
- 19
- Issue :
- 4
- Database :
- MEDLINE
- Journal :
- Journal of molecular modeling
- Publication Type :
- Academic Journal
- Accession number :
- 23315198
- Full Text :
- https://doi.org/10.1007/s00894-012-1741-4