PMID- 22313298
OWN - NLM
STAT- MEDLINE
DCOM- 20120604
LR  - 20191027
IS  - 1875-6638 (Electronic)
IS  - 1573-4064 (Linking)
VI  - 7
IP  - 6
DP  - 2011 Nov
TI  - Pharmacophoric modeling and atom-based 3D-QSAR of novel 
      1-aryl-3-(1-acylpiperidin-4-yl) urea as human soluble epoxide hydrolase 
      inhibitors (sEHIs).
PG  - 581-92
AB  - 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.
FAU - Das, Nirupam
AU  - Das N
AD  - Department of Pharmaceutics, Institute of Technology, Banaras Hindu University, 
      Varanasi- 221 005, India.
FAU - Dhanawat, Meenakshi
AU  - Dhanawat M
FAU - Kulshrestha, Akanksha
AU  - Kulshrestha A
FAU - Shrivastava, Sushant K
AU  - Shrivastava SK
LA  - eng
PT  - Journal Article
PL  - Netherlands
TA  - Med Chem
JT  - Medicinal chemistry (Shariqah (United Arab Emirates))
JID - 101240303
RN  - 0 (Enzyme Inhibitors)
RN  - 8W8T17847W (Urea)
RN  - EC 3.3.2.- (Epoxide Hydrolases)
SB  - IM
MH  - Enzyme Inhibitors/chemical synthesis/chemistry/*pharmacology
MH  - Epoxide Hydrolases/*antagonists & inhibitors/chemistry/metabolism
MH  - Humans
MH  - Models, Molecular
MH  - Molecular Structure
MH  - *Quantitative Structure-Activity Relationship
MH  - Solubility
MH  - Urea/analogs & derivatives/chemistry/*pharmacology
EDAT- 2012/02/09 06:00
MHDA- 2012/06/05 06:00
CRDT- 2012/02/09 06:00
PHST- 2011/03/28 00:00 [received]
PHST- 2011/06/22 00:00 [revised]
PHST- 2011/07/14 00:00 [accepted]
PHST- 2012/02/09 06:00 [entrez]
PHST- 2012/02/09 06:00 [pubmed]
PHST- 2012/06/05 06:00 [medline]
AID - MC-7-6-581 [pii]
AID - 10.2174/157340611797928479 [doi]
PST - ppublish
SO  - Med Chem. 2011 Nov;7(6):581-92. doi: 10.2174/157340611797928479.