scholarly journals A structure-based design of new C2- and C13-substituted taxanes: tubulin binding affinities and extended quantitative structure–activity relationships using comparative binding energy (COMBINE) analysis

2013 ◽  
Vol 11 (18) ◽  
pp. 3046 ◽  
Author(s):  
Claire Coderch ◽  
Yong Tang ◽  
Javier Klett ◽  
Shu-En Zhang ◽  
Yun-Tao Ma ◽  
...  
Keyword(s):  
Binding Energy ◽  
Combine Analysis ◽  
Binding Affinities ◽  
Quantitative Structure ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Tubulin Binding ◽  
Comparative Binding ◽  
Quantitative Structure Activity Relationships

QSAR Modeling and Prediction of Triptan Binding Affinities

2021 ◽  
Vol 6 (2) ◽  
pp. 19-28
Author(s):  
Lucas Alland ◽  
Solomon H. Jacobson
Keyword(s):  
Neural Network ◽  
Binding Affinities ◽  
Potential Drug ◽  
Quantitative Structure ◽  
Qsar Modeling ◽  
Structure Activity Relationships ◽  
Drug Candidates ◽  
Modeling And Prediction ◽  
Structure Activity ◽  
Quantitative Structure Activity Relationships

The purpose of this study was to use quantitative structure-activity relationships (QSARs) to identify new triptan molecules that selectively bind to h 5-HT1B and h 5-HT1D to a greater extent than to the similar h 5-HT1A receptor in order to identify novel compounds that could lead to an alternative and potentially superior migraine relief drug. Due to its possibility in migraine abortive properties, binding affinities to h 5-HT1F were also modeled. Binding affinities for 12 different triptan drugs and structurally similar substances were compiled from the literature, and descriptors were generated for those and other potential drug candidates using a variety of programs. The most significant descriptors were identified using a stepwise model, and the final QSARs were built for each activity with those descriptors, and a neural network. QSARs for all four activities were validated using a holdback method and were all found to be highly accurate. With these QSARs, activities of novel compounds similar to triptan drugs were predicted and three potential drug candidates were suggested.

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