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Med Chem. 2011 Nov;7(6):581-92.

Pharmacophoric modeling and atom-based 3D-QSAR of novel 1-aryl-3-(1-acylpiperidin-4-yl) urea as human soluble epoxide hydrolase inhibitors (sEHIs).

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  • 1Department of Pharmaceutics, Institute of Technology, Banaras Hindu University, Varanasi- 221 005, India.

Abstract

Soluble Epoxide Hydrolase (sEH) is an important and promising new pharmacologic target for the treatment of acute systemic inflammation. Inhibition of sEH by a highly selective and potent sEH inhibitor (sEHI) elevates the epoxyeicosatrienoic acids (EETs) level in vivo leading to decreased inflammation. To explore the necessary structural requirement of 1, 3-disubstituted ureas as sEH inhibitors for anti-inflammatory activity, the molecular modeling studies have been pursued. A ligand-based pharmacophoric model and atom-based 3D-QSAR have been generated by Phase. Binding interaction as determined by the docking study revealed that these inhibitors interact at active site (ASP 335 & TYR 383) of sEH enzyme. The pharmacophore model was further used as a 3D query for virtual screening to retrieve potential inhibitors.

PMID:
22313298
[PubMed - indexed for MEDLINE]
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