Simulation of Clonazepam and Diazepam in DPPC membrane: Investigation of the movement

Mobility of DPPC molecules in the presence of two kinds of benzodiazepines (BZDs) (Diazepam;Clonazepam) within model membranes was investigated by molecular dynamics simulation. Observations can beexplained by more free space in the Clonazepam containing system that leads to more movement of DPPC molecules inthis system. Mobility of Diazepam in DPPC membrane is more than Clonazepam. It seems the presences of bulkyatoms like Oxygen and Nitrogen in the structure of Clonazepam caused less movement of this molecule. More abilityof Clonazepam molecules in establishing the hydrogen bond is another reason for slower movement of this molecule inDPPC membrane.

Keywords:

Benzodiazepines , Molecular dynamics simulation , Mean Square Displacement , Membrane