Collision cross sections obtained with ion mobility mass spectrometry as new descriptor to predict blood-brain barrier permeation by drugs.

摘要: Evaluating the ability of a drug to permeate blood-brain barrier is not trivial task due structural complexity central nervous system. Nevertheless, it immense importance identify related properties drugs either be able produce desired effect in brain or avoid unwanted side effects there. In past, multiple methods have been used for that purpose. However, these are sometimes methodologically problematic and do claim universal validity. Therefore, additional new judging penetration by advantageous. Accordingly, within scope this study, we tried introduce structure-derived parameter predict permeation small molecules based on ion mobility mass spectrometry experiments – collision cross section, as an illustration branching molecular volume molecule. detail, quadrupole time-of-flight spectrometric data 46 pharmacologically active small-molecules well literature-derived permeability lipophilicity set up our model. For first time were show strong correlation between ingredients their sections.