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Title: Exploring QSAR of peripheral benzodiazepine receptor binding affinity of 2-phenylpyrazolo[1,5-a]pyrimidin-3-yl-acetamides using topological and physicochemical descriptors
Authors: Dalai, Manoj Kumar
Leonard, J Thomas
Roy, Kunal
Keywords: QSAR study
peripheral benzodiazepine
Issue Date: Nov-2006
Publisher: CSIR
Series/Report no.: Int. Cl.<sup>8</sup> C07D
Abstract: The structural and physicochemical requirements of 2-phenylpyrazolo[1,5-a]pyrimidin-3-yl-acetamides for binding with peripheral benzodiazepine receptor has been explored in the present QSAR study. The calculated hydrophobicity, <i style="">logP<sub>calc</sub></i>, shows a parabolic relation with the peripheral benzodiazepine receptor binding affinity, which suggests that the binding affinity increases with increase in the partition coefficient of the compounds until it reaches the critical value after which the affinity decreases. The range of the optimum values of <i style="">logP<sub>calc</sub></i> is between 5.423-5.819 as found from different equations. The width of the <i style="">para</i> substituents at R<sub>3</sub> position is conducive for the binding affinity. The E-state values of the fragments like methyl,<img src='/image/spc_char/ijcb_nov06_2.gif' border=0> ,<img src='/image/spc_char/ijcb_nov06_1.gif' border=0> and <img src='/image/spc_char/ijcb_nov06_3.gif' border=0> are conducive for the binding affinity, while E-state value of the fragment -F is detrimental to the binding affinity. The average distance sum of the connectivity (Balaban <i style="">J</i>) among different groups is also conducive for the binding affinity. The presence of methyl groups at R<sub>1</sub> and R<sub>2</sub> positions and the presence of substituents at R<sub>5</sub> position are detrimental to the binding affinity, while presence of substituents at R<sub>3</sub> position and the presence of methyl group at R<sub>6</sub> position are conducive to the binding affinity.
Description: 2497-2505
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.45B(11) [November 2006]

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