Investigation of the Structure Requirement for 5-HT6 Binding Affinity of Arylsulfonyl Derivatives: A Computational Study
2011
Study of 5-HT6 Ligands for CNS Diseases
Sample size: 223
publication
10 minutes
Evidence: moderate
Author Information
Author(s): Hao Ming Li, Yan Li, Li Hanqing, Zhang Shuwei
Primary Institution: Dalian University of Technology
Hypothesis
The study aims to investigate the structure requirement for 5-HT6 binding affinity of arylsulfonyl derivatives.
Conclusion
The developed models can assist in designing novel and potent 5-HT6 ligands for treating CNS diseases.
Supporting Evidence
- The optimal 3D models exhibit satisfying statistical results with r2ncv, q2 values of 0.85 and 0.50 for CoMFA, 0.81 and 0.53 for CoMSIA.
- The predictive powers were validated by an external test set, showing r2pred of 0.71 and 0.76.
- The agreement between 3D-QSAR, molecular docking, and molecular dynamics simulation proves the rationality of the developed models.
Takeaway
Researchers looked at how different chemical structures affect the ability of certain drugs to bind to a brain receptor that helps with mood and memory.
Methodology
The study used 3D-QSAR, molecular docking, and molecular dynamics calculations to analyze 223 ligands.
Limitations
The study is limited by the unavailability of the X-ray crystal structure of the 5-HT6 receptor.
Statistical Information
Statistical Significance
p<0.05
Digital Object Identifier (DOI)
Want to read the original?
Access the complete publication on the publisher's website