Molecular dynamics simulations of Oxprenolol and Propranolol in a DPPC lipid bilayer

• Passing across the membrane for Propranolol is easier than Oxprenolol.
• The electrostatic potential is influenced effectively by the concentrations of drugs.
• Oxprenolol and Propranolol have the same effect on the water penetration in membrane.

Extensive microscopic molecular dynamics simulations have been performed to study the effects of tow β-blocker drugs (Propranolol, Oxprenolol) on fully hydrated dipalmitoylphosphatidylcholine (DPPC) in the fluid phase at 323 K. Simulation of 4 systems containing varying concentrations of drugs was carried out. For the purpose of comparison, a fully hydrated DPPC bilayer without drugs was also studied at the same level of simulation technique which has been done on 4 other systems. The length of each simulation was 100 ns. The effects of concentrations of both drugs were analyzed on lipid bilayer properties, such as electrostatic potential, order parameter, diffusion coefficients, and hydrogen bond formation, etc. Penetration of water in the bilayer system was also investigated using radial distribution function analysis. Efficacy of varying concentrations of both drugs has no significant effect on P–N vector. Consistent with experimental results, by increasing the concentration of Propranolol, the thickness of the bilayer was increased.

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