Molecular dynamics simulations of Oxprenolol and Propranolol in a DPPC lipid bilayer |
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| Affiliation: | 1. Department of Life Sciences and Biotechnology, Biochemistry and Molecular Biology Section, University of Ferrara, Ferrara, Italy;2. Biotechnology Center, University of Ferrara, Ferrara, Italy;3. Operative Unit of Laboratory Analysis, University Hospital S. Anna, Ferrara, Italy;1. Departamento de Química, Pontifícia Universidade Católica do Rio de Janeiro, Rio de Janeiro, RJ 22453-900, Brazil;2. Instituto de Macromoléculas Professora Eloisa Mano, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ 21941-598, Brazil;3. Instituto de Física de São Carlos, Universidade de São Paulo, CP 369, 13560-970 São Carlos, SP, Brazil;4. Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK;1. Department of Optoelectronics, Silesian University of Technology, ul. B. Krzywoustego 2, 44-100 Gliwice, Poland;2. Department of Materials Science, Silesian University of Technology, ul. Krasińskiego 8, 40-019 Katowice, Poland |
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| 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 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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| Keywords: | Lipid bilayers β-Blocker Molecular dynamics simulation Membrane |
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