1. Chemical-functional space exploration of plant N-alkylamides
DruQuaR
Chemical-functional space exploration
of plant N-alkylamides ,
Jente Boonen1, Vikas Sharma2, Vinot Dixit2 and Bart De Spiegeleer1
1 Drug Quality and Registration (DruQuaR) group, Faculty of Pharmaceutical Sciences,Ghent University, Harelbekestraat 72, 9000 Ghent, Belgium (O. Ref.: a).
2 Department of Pharmaceutical Sciences, Dr. H.S. Gour University, Sagar M.P., India.
OBJECTIVE
BIOLOGICAL
SYSTEM
1. Database
- 3D structure optimization
- Descriptor selection
2. Clustering
- HCA/PCA
Interdisciplinary
21 plant
families
Chemistry
Functionality ?
RESULTS
CONCLUSIONS
Chemical space of N-alkylamides: defined by: hydrophobicity + size + rotability + shape + saturation.
Relationship with chromatographic and functional behaviour (QSPR).
Drug Quality & Registration (DruQuaR) format Man v01