| Title |
Structure-based 3D-QSAR studies on thiazoles as 5-HT3 receptor antagonists
|
|---|---|
| Published in |
Journal of Molecular Modeling, September 2006
|
| DOI | 10.1007/s00894-006-0131-1 |
| Pubmed ID | |
| Authors |
Li-Ping Zhu, De-Yong Ye, Yun Tang |
| Abstract |
Structure-based 3D-QSAR studies were performed on 20 thiazoles against their binding affinities to the 5-HT(3) receptor with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The thiazoles were initially docked into the binding pocket of a human 5-HT(3A) receptor homology model, constructed on the basis of the crystal structure of the snail acetylcholine binding protein (AChBP), using the GOLD program. The docked conformations were then extracted and used to build the 3D-QSAR models, with cross-validated r2omega values 0.785 and 0.744 for CoMFA and CoMSIA, respectively. An additional five molecules were used to validate the models further, giving satisfactory predictive r2 values of 0.582 and 0.804 for CoMFA and CoMSIA, respectively. The results would be helpful for the discovery of new potent and selective 5-HT(3) receptor antagonists. |
Mendeley readers
The data shown below were compiled from readership statistics for 10 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Brazil | 1 | 10% |
| Unknown | 9 | 90% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 2 | 20% |
| Professor > Associate Professor | 2 | 20% |
| Researcher | 2 | 20% |
| Student > Bachelor | 1 | 10% |
| Unknown | 3 | 30% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 4 | 40% |
| Biochemistry, Genetics and Molecular Biology | 1 | 10% |
| Unknown | 5 | 50% |
Attention Score in Context
This research output has an Altmetric Attention Score of 3. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 06 January 2010.
All research outputs
#7,454,066
of 22,788,370 outputs
Outputs from Journal of Molecular Modeling
#178
of 813 outputs
Outputs of similar age
#23,270
of 67,177 outputs
Outputs of similar age from Journal of Molecular Modeling
#5
of 5 outputs
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So far Altmetric has tracked 813 research outputs from this source. They receive a mean Attention Score of 2.7. This one has gotten more attention than average, scoring higher than 58% of its peers.
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