Journal
MEDICINAL CHEMISTRY RESEARCH
Volume 23, Issue 5, Pages 2576-2583Publisher
SPRINGER BIRKHAUSER
DOI: 10.1007/s00044-013-0853-4
Keywords
3D-QSAR; Docking; Piperidine carboxamide; ALK inhibitor; Drug design
Categories
Funding
- National Basic Research Program of China [2011CB933503]
- Technology Supporting Program of Jiangsu province [BE2009639, BE2012657]
Ask authors/readers for more resources
Anaplastic lymphoma kinase (ALK) is an important and attractive target for the design of new anticancer drugs. In the present study, quantitative structure-activity relationship (QSAR) models of piperidine carboxamide derivatives against ALK were developed by CoMFA and CoMSIA approaches. Both the CoMFA and CoMSIA models yielded significant statistical results. The results of the QSAR model indicated the importance of steric, electrostatic, and hydrophobic properties in the potent ALK inhibitors. Furthermore, molecular docking of the most active compound 25 with the active site of ALK was also investigated. The outcomes of this study may result in a better understanding of the inhibition mechanism of ALK and aided in the development of new and more potent anticancer drugs.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available