Netzeva, Tatiana published the artcile2D and 3D QSAR analysis of some valproic acid metabolites and analogues as anticonvulsant agents, Synthetic Route of 3115-28-4, the publication is Pharmaceutical Research (2000), 17(6), 727-732, database is CAplus and MEDLINE.
Purpose: To investigate the structural features responsible for the variations in anticonvulsant activity of a series of twenty six valproic acid (VPA) metabolites and analogs. Methods: Different approaches for quant. structure-activity relationship anal. (QSAR) as conventional 2D QSAR anal. and comparative mol. field anal. (3D QSAR) were used. The 2D QSAR was performed with more than twenty structure descriptors as the partition and distribution coefficients, topol., geometrical and electronic descriptors, and indicator variables. The electronic descriptors were calculated for the energetically most stable conformers. For the need of 3D QSAR steric and electrostatic potential maps were generated. Partial least squares (PLS) anal. has been carried out for the statistical evaluation of the models and weighted least squares (WLS) anal. was used for the visualization of the results. Results: It was established that the two approaches-2D and 3D QSAR, prove the importance of the lipophilicity of the compounds for anticonvulsant activity. The results from both the approaches suggest that a substitution at ¦Á-position is essential for a higher activity. Conclusions: 3D QSAR is useful for describing the steric and electrostatic fields, important for the activity. For predicting the activity of new compounds 2D QSAR tools were proposed.
Pharmaceutical Research published new progress about 3115-28-4. 3115-28-4 belongs to catalysis-chemistry, auxiliary class Aliphatic Chain, name is 2-Butylhexanoic acid, and the molecular formula is C10H20O2, Synthetic Route of 3115-28-4.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia