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چکیده
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tExtensive microscopic molecular dynamics simulations have been performed to study the effects of tow-blocker drugs (Propranolol, Oxprenolol) on fully hydrated dipalmitoylphosphatidylcholine (DPPC) inthe fluid phase at 323 K. Simulation of 4 systems containing varying concentrations of drugs was carriedout. For the purpose of comparison, a fully hydrated DPPC bilayer without drugs was also studied at thesame level of simulation technique which has been done on 4 other systems. The length of each simu-lation 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 anal-ysis. Efficacy of varying concentrations of both drugs has no significant effect on P–N vector. Consistentwith experimental results, by increasing the concentration of Propranolol, the thickness of the bilayerwas increased.
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