Investigation of the Structure Requirement for 5-HT6 Binding Affinity of Arylsulfonyl Derivatives: A Computational Study
Abstract
:1. Introduction
2. Results and Discussion
2.1. 3D-QSAR Statistical Results
2.2. Contour Maps
2.3. Homology Modeling Results
2.4. Docking Results
2.5. MD Simulations
3. Material and Experimental Methods
3.1. Dataset and Biological Activity
3.2. Molecular Alignment
3.3. CoMFA and CoMSIA Field Calculation
3.4. 3D-QSAR Model Calculation and Validation
3.5. Homology Modeling
3.6. Molecular Docking
3.7. Molecular Dynamics Simulations
4. Conclusions
Supplementary Information
ijms-12-05011-s001.pdfAcknowledgments
References
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PLS Statistics | Ligand-based model | Receptor-based model | ||
---|---|---|---|---|
CoMFA | CoMSIA | CoMFA | CoMSIA | |
q2 | 0.50 | 0.53 | 0.45 | 0.47 |
OPN | 7 | 7 | 5 | 5 |
r2ncv | 0.85 | 0.81 | 0.78 | 0.75 |
SEE | 0.27 | 0.30 | 0.33 | 0.35 |
F | 127.90 | 104.23 | 123.45 | 104.26 |
r2pred | 0.71 | 0.76 | 0.59 | 0.62 |
Contribution Steric | 0.42 | 0.18 | 0.42 | 0.16 |
Electrostatic | 0.46 | 0.33 | 0.42 | 0.26 |
Hydrophobic | - | 0.24 | 0.25 | |
H-bond acceptor | - | 0.12 | 0.16 | |
CIC2 | 0.07 | 0.07 | 0.11 | 0.12 |
BEHv2 | 0.05 | 0.06 | 0.05 | 0.05 |
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Hao, M.; Li, Y.; Li, H.; Zhang, S. Investigation of the Structure Requirement for 5-HT6 Binding Affinity of Arylsulfonyl Derivatives: A Computational Study. Int. J. Mol. Sci. 2011, 12, 5011-5030. https://doi.org/10.3390/ijms12085011
Hao M, Li Y, Li H, Zhang S. Investigation of the Structure Requirement for 5-HT6 Binding Affinity of Arylsulfonyl Derivatives: A Computational Study. International Journal of Molecular Sciences. 2011; 12(8):5011-5030. https://doi.org/10.3390/ijms12085011
Chicago/Turabian StyleHao, Ming, Yan Li, Hanqing Li, and Shuwei Zhang. 2011. "Investigation of the Structure Requirement for 5-HT6 Binding Affinity of Arylsulfonyl Derivatives: A Computational Study" International Journal of Molecular Sciences 12, no. 8: 5011-5030. https://doi.org/10.3390/ijms12085011