A QSAR study on 2-(4-Methylpiperazin-1-yl) quinoxalines as human histamine H4 receptor ligands
IR@CDRI: CSIR-Central Drug Research Institute, Lucknow
View Archive Info| Field | Value | |
| Creator |
Sharma, B K
Pilania, Pradeep Singh, P Prabhakar, Y S |
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| Date |
2012-03-05T10:05:04Z
2012-03-05T10:05:04Z 2011 |
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| Identifier |
Journal of Enzyme Inhibition and Medicinal Chemistry, (2011), 26(3), 412-421
http://hdl.handle.net/123456789/747 |
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| Description |
The histamine H4 receptor binding affinity of 2-(4-Methylpiperazin-1-yl)quinoxaline derivatives have been quantitatively analyzed in terms of Dragon descriptors. The derived QSAR models have provided rationales to explain the activity of titled derivatives. The descriptors identified in CP-MLR analysis have highlighted the role of path/walk 4-Randic shape index (PW4), mean square distance index (MSD), topological charges (GGI9, JGI2 and JGI7), atomic properties in respective lags of 2D-autocorrelations (MATS7e, GATS7e and MATS8p) and Burden matrix (BELm1) to explain the binding affinity. Certain structural fragments (C-002 and C-027) have also shown prevalence to optimize the H4R binding affinity of titled compounds. The PLS analysis has also confirmed the dominance of information content of CP-MLR identified descriptors for modeling the activity.
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| Format |
869382 bytes
application/pdf |
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| Language |
en
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| Relation |
cdricommuniction no.7960
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| Subject |
QSAR
2-(4-Methylpiperazin-1-yl)quinoxalines histamine H4 receptor (H4R) Combinatorial protocol in multiple linear regression (CP-MLR) partial least square (PLS) analysis |
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| Title |
A QSAR study on 2-(4-Methylpiperazin-1-yl) quinoxalines as human histamine H4 receptor ligands
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| Type |
Article
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