title: Molecular dynamics simulations of Oxprenolol and Propranolol in a DPPC lipid bilayer.
abstract: 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 323K. 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 100ns. 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.
authors: Department of Chemistry, University of Kurdistan, Sanandaj, Iran; Research center of Nanotechnology, University of Kurdistan, 66177-15175, Sanandaj, Iran. Electronic address: k.azizi@uok.ac.ir.
authors: Khaled
authors: K
authors: Azizi
authors: Department of Chemistry, University of Kurdistan, Sanandaj, Iran; Research center of Nanotechnology, University of Kurdistan, 66177-15175, Sanandaj, Iran.
authors: Mokhtar Ganjali
authors: MG
authors: Koli
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D000319:Adrenergic beta-Antagonists / Q000737:chemistry; D006860:Hydrogen Bonding; D008051:Lipid Bilayers / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D010096:Oxprenolol / Q000737:chemistry*; D011433:Propranolol / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D000319:Adrenergic beta-Antagonists; D008051:Lipid Bilayers; D015060:1,2-Dipalmitoylphosphatidylcholine; D010096:Oxprenolol; D011433:Propranolol
keywords: Lipid bilayers; Membrane; Molecular dynamics simulation; β-Blocker