New Publications Featuring Spinsolve in Education

Two nice educational applications of Spinsolve benchtop NMR have been published recently as open access in international journals. These papers can be downloaded for free from the links given below. The first one describes a simple method to measure the octanol-water partition coefficient of an organic compound. The second one demonstrates a method to determine the pKa value of some biologically active pyridine-based drugs.

A compound’s octanol-water partition coefficient (Kow) is a measure of its hydrophilicity/lipophilicity. This property is not only relevant in drug discovery and design, but has become an increasingly important characteristic in any chemical because it determines to a large extent a chemical’s fate both inside a living organism and in the environment. This paper by Cumming and Rücker published in ACSOmega describes a simple shake-flask method to measure Kow, which is well-suited for an educational setting.

The acid dissociation constant Ka, or its logarithmic value pKa, is another important parameter relevant in drug design. The pH of different body compartments varies roughly between 1 and 9. Depending on the pKa value of the drug, the optimal place for drug absorption can be predicted, making the drug development process more efficient. This paper by Zivkovic and co-authors published in the journal Magnetochemistry describes a benchtop NMR based experimental determination of pKa values of different drugs. The authors conclude that “the students in medicinal chemistry have achieved a deeper understanding on the importance of protonation status as well as the use of NMR as a general and versatile tool in structural determination”.