Local Anesthetics Transfer Across the Membrane: Reproducing Octanol-Water Partition Coefficients by Solvent Reaction Field Methods

Local anesthetics are one of the most widely used drug classes in clinical practice. Like many other biological molecules, their properties altered depending on protonation status, which is dependent pH environment. We studied transport energetics seven local from extracellular fluid across membrane to axoplasm order understand effect value efficacy and pharmaco-dynamic roperties. In this we applied three different methods solvent reaction field conjunction with quantum chemical calculations reproduce experimental values n-octanol/water partition coefficients for both neutral protonated forms. Only SMD method Cramer Truhlar was able coefficient values. The results discussed terms function under physiological conditions case acidosis.