A QSAR study on serotonin 5-HT6 receptor ligands: indolyl and piperidinyl sulfonamides
IR@CDRI: CSIR-Central Drug Research Institute, Lucknow
View Archive Info| Field | Value | |
| Creator |
Sharmaa, B K
Singh, P Sarbhai, K Prabhakar, Y S |
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| Date |
2011-03-21T11:25:55Z
2011-03-21T11:25:55Z 2010 |
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| Identifier |
SAR and QSAR in Environmental Research, 21(3-4), 369-388
http://hdl.handle.net/123456789/656 |
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| Description |
The serotonin 5-HT6 binding affinity of indolyl- and piperidinyl-sulfonamide derivatives has been analyzed with the topological and molecular features from Dragon software. Analysis of the structural features in conjunction with the biological endpoints in Combinatorial Protocol in Multiple Linear Regression (CP-MLR) led to the identification of 25 descriptors for modeling the activity. The study clearly suggested the role of average Randic-type eigenvector-based index from adjacency matrix, VRA2, number of secondary aliphatic amines, nNHR, sum of topological distance between N and O, T(N..O), ring tertiary carbon atoms, nCrHR, and CH2RX type fragment, C-006, in a molecular structure to optimize the 5-HT6 binding affinities of titled compounds. The PLS analysis has confirmed the dominance of information content of CP-MLR identified descriptors for modeling the activity when compared to those of leftover ones.
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304743 bytes
application/pdf |
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| Language |
en
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| Relation |
CDRI Communication No 7936
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| Subject |
Indolyl and piperidinyl sulfonamides
Serotonin 5-HT6 receptor Dragon descriptors Combinatorial protocol in multiple linear regression (CP-MLR) Partial least square (PLS) analysis |
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| Title |
A QSAR study on serotonin 5-HT6 receptor ligands: indolyl and piperidinyl sulfonamides
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| Type |
Article
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