Predicting the membrane permeability of fentanyl and its analogues by molecular dynamics simulations - data

The data here provides the raw data for the calculation of free energy profiles, z-diffusion profiles and z-resistance profiles and the umbrella sampling histogram analysis, example input scripts for the simulations are also included. This raw data was generated with the Weighted Histogram Analysis Method (software freely available from http://membrane.urmc.rochester.edu/?page_id=126) and simulations were performed with the Amber18 molecular dynamics package (https://ambermd.org/).

The data presented here shows how the analgesic/anesthetic fentanyl and three of its analouges (alfentanil, remifentanil, sufentanil) permeate through four different phospholipid membrane models (DOPC, POPC, DMPC, DPPC). The permeation into cell membranes is thought to be a crucial component of fentanyl anesthesia which is not well understood. By using enhanced sampling molecular dynamics simulations, we can study in atomic-level detail this process for the most commonly used fentanyl based opioid anesthetics and accurately predicit their permeability coefficients. Understanding how these drugs permeate into cell membranes will lead to a deeper understanding of fentanyl anesthesia and being able to accurately predicit of permeability coefficients will be useful for future drug design.    

Research results based upon these data are published at https://doi.org/10.1021/acs.jpcb.1c05438