A 3D-QSAR of N-substituted 4-amino3-3-dialkyl-2 (3H)-furanone GABA(A) receptor modulators based on receptor surface analysis
Metadata of CSIR Papers
View Archive Info| Field | Value | |
| Title |
A 3D-QSAR of N-substituted 4-amino3-3-dialkyl-2 (3H)-furanone GABA(A) receptor modulators based on receptor surface analysis
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| Creator |
Bhutoria, S
Mukherjee, PK Chhabra, S Ghoshal, N |
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| Subject |
Chemistry, Medicinal
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| Description |
A hypothetical receptor surface model has been generated for an allosteric receptor site, "lactone site", on the GABA(A) receptor using a set of N-substituted 4-amino-3, 3-dialkyl-2 (3H)-furanone GABA(A) receptor modulators (1). The activity data of each of the molecules was used as a weight in building of receptor surface. The study produced reasonably good predictive model with good conventional and cross-validated r(2) with leave-two-out method (0.998 and 0.943 respectively) in the training set and also in external data set validation (r(pred)(2) = 0.960). Most of the points selected for QSAR to conduct RSA are in the vicinity of the groups in position 3 and 4 and not in the vicinity of carbonyl group and oxygen atom region, predicted as favourable site for binding of molecules. These findings and the lack of direct correlation between interaction energy and biological activity led to infer that the compounds may function following "Message-Address" concept.
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| Publisher |
BENTHAM SCIENCE PUBL LTDSHARJAHEXECUTIVE STE Y26, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES
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| Date |
2011-09-20T12:12:19Z
2011-09-20T12:12:19Z 2006 |
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| Type |
Article
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| Identifier |
LETTERS IN DRUG DESIGN & DISCOVERY
1570-1808 http://hdl.handle.net/123456789/14222 |
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| Language |
English
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