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IJC-B Vol.49B [2010] >
IJC-B Vol.49B(05) [May 2010] >

Title: QSAR studies of imidazo (1,5- ) quinoxalines amides, carbamates and ureas as potent GABA modulators
Authors: Paliwal, Sarvesh Kumar
Singh, Supriya
Kumari, Shikha
Siddiqui, Anees A
Paliwal, Shailendra Kumar
Keywords: QSAR
imidazo(1,5- )quinoxalines derivatives
GABA modulators
tools for structure activity relationship (TSAR)
Issue Date: May-2010
Publisher: CSIR
Abstract: Quantitative structure activity relationship (QSAR) studies have been performed on imidazo(1,5- )quinoxalines amides, carbamates and ureas. The QSAR models have been developed by using multiple linear regression in order to identify descriptors, which are actually focusing towards the biological activity. Leave out-group of rows method, usually employed in cross validation analysis, are used to validate the developed model. The best predictive QSAR model derived, had r2cv of 0.81, non-cross validated r2 of 0.87, predictive r2 for test set 0.61 and standard error of estimate 0.23. The model reveals that multidimensional steric [verloop B5 (subs 4)], hydrophobic [Log P (whole molecule)], electro topological [Ipso atom E state index (subs 2) and sum of E state indices (subs 4)] and hydrogen bond donor [ADME H bond donor (subs 4)] descriptors have significant impact on GABA modulator activity of the compounds. The results clearly indicate the soundness and predictive ability of the model. Using this model novel anxiolytics and anticonvulsants can be obtained with improved potency and pharmacokinetic profile.
Page(s): 554-560
Source:IJC-B Vol.49B(05) [May 2010]

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