Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly
Abstract
:Introduction
Results and Discussion
Identification of Compound 1 by Virtual Screening and Calcium Mobilization Assay
Design and Synthesis of Compounds 2 and 2a-l
Calcium Mobilization Assay
Compound | Structure | IC50 (μM) |
1 | 2.00 | |
2 | 0.692 | |
2a | -- | |
2b | 2.66 | |
2c | -- | |
2d | > 1.00 | |
2e | > 10.0 | |
2f | > 10.0 | |
2g | > 1.00 | |
2h | > 10.0 | |
2i | > 10.0 | |
2j | 0.233 | |
2k | 0.669 | |
2l | > 1.00 | |
Maraviroc | 0.00261 |
Structure and Activity Relationship Correction with the Binding Models
Conclusions
Experimental
General
Virtual Screening by Molecular Docking
Calcium Mobilization Assay
Acknowledgements
References
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Liu, Y.; Zhou, E.; Yu, K.; Zhu, J.; Zhang, Y.; Xie, X.; Li, J.; Jiang, H. Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly. Molecules 2008, 13, 2426-2441. https://doi.org/10.3390/molecules13102426
Liu Y, Zhou E, Yu K, Zhu J, Zhang Y, Xie X, Li J, Jiang H. Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly. Molecules. 2008; 13(10):2426-2441. https://doi.org/10.3390/molecules13102426
Chicago/Turabian StyleLiu, Yanqing, Enkun Zhou, Kunqian Yu, Jin Zhu, Yu Zhang, Xin Xie, Jian Li, and Hualiang Jiang. 2008. "Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly" Molecules 13, no. 10: 2426-2441. https://doi.org/10.3390/molecules13102426