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2D QSAR ANALYSIS Of INOSITOL DERIVATIVES AS INOSITOL MONOPHOSPHATASE INHIBITORS

Journal Name:

  • Advance Research in Pharmaceuticals and Biologicals

Publication Year:

  • 2012

Key Words:

Author Name
Abstract (2. Language): 
Inositol monophosphate plays an important role in treatment of bipolar disorders. Analogues with deleted or substituted 6- OH group and 1-phosphate group produce good inhibitors of Inositol Monophosphatase (IMPase) enzyme. Twenty two analogues displaying variable inhibition of IMPase were subjected to quantitative structure activity relationship analysis. Various thermodynamic, electronic and steric parameters were calculated using Chem 3D package of molecular modeling Software Chemoffice 8.0. Stepwise multiple linear regression analysis was performed to derive QSAR model which were further evaluated for stastical significance and prediction power by internal and external validation. The resulting model exhibited good q2 and r2 values up to 0.943 and 0.985 respectively. The QSAR model indicates that thermodynamic descriptors play an important role in the IMPase inhibitors activity. The result of the present study may be useful in the designing of more potent 6 aminoalkyl substituted inositol derivative as IMPase enzyme inhibitors.
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  • 1
79-87
  • English

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