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Indian Journal of Chemistry -Section B (IJC-B) >
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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