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Enzyme selectivity of new cyclooxygenase-2/5 lipoxygenase inhibitors using molecular modeling approach

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Title Enzyme selectivity of new cyclooxygenase-2/5 lipoxygenase inhibitors using molecular modeling approach
 
Creator Kothekar, V
Sahi, Shakti
Mishra, Jyoti
 
Description 86-96
We have studied the conformational flexibility
of three 5-keto-substituted 7-tert-butyl-2,3-dihydro-3,3-dimethylbenzofurans
(DHDMBFs) which show dual cyclooxygenase (COX) and 5-lipoxygenase (LOX) inhibition
and are potential candidates as antiinflammatory agents and analgesics. The conformations
were studied by systematic search, molecular mechanics
(MM) and simulated annealing molecular dynamics (SAMD) technique have also studied
several structure based parameters and distribution of molecular electrostatic potential
(MEP) around these molecules. All the three compounds were docked in the active
cavity of cyclooxygenase-2 (COX-2) using graphical and energy grid search techniques.
The complex geometries were optimized by MM. The results on conformation al flexibility,
inter-atomic distances and angles, MEP distribution and points of contacts with
peptide side chains in active cavity have been used to understand the mechanistic
cause of differential action of these molecules.
 
Date 2013-07-16T07:04:45Z
2013-07-16T07:04:45Z
2000-04
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/19815
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.37(2) [April 2000]