Abstract
Paracetamol is a well-known medicament. In this work, we investigate the behavior of paracetamol molecules in the clusters composed of 30 and 80 molecules. We have studied both systems over a wide range of temperatures, from 100 K up to 600 K.
Several dynamical and structural observables, such as mean square displacement and radial distribution function, were obtained, presented, and discussed. We indicate differences in dynamics of molecules in the case of a cluster where the internal core was formed, comparing to this one where the number of molecules was too small to create the inner core.
Moreover, the properties of the clusters were compared with the bulk sample, where 600 paracetamol molecules were placed inside the cubic box and the periodic boundary conditions had been applied.
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References
Dar AI, Saxena RC (2013) Novel herbs for liver disorders: paracetamol induced hepatotoxicity and its herbal remedy. LAP LAMBERT Academic Publishing, Saarbrücken
Prescott LF (1996) Paracetamol (Acetaminophen): a critical bibliographic review. CRC Press, London
Pacifici GM, Allegaert K (2015) Clinical pharmacology of paracetamol in neonates: a review. Curr Ther Res Clin Exp 77:24–30. doi:10.1016/j.curtheres.2014.12.001
Gburski Z, Raczynski P (2010) Influence of carbon nanotube on cholesterol lodgment: molecular dynamics simulation. Rev Adv Mater Sci 23:64–69
Teng Y, Fan L, Dai Y, Zhong M, Lu X, Kan X (2015) Electrochemical sensor for paracetamol recognition and detection based on catalytic and imprinted composite film. Biosens Bioelectron 71:137–142. doi:10.1016/j.bios.2015.04.037
Mendez-Albores A, Tarin C, Rebollar-Perez G, Dominguez-Ramirez L, Torres E (2015) Biocatalytic spectrophotometric method to detect paracetamol in water samples. J Environ Sci Health A Tox Hazard Subst Environ Eng 50:1046–1056. doi:10.1080/10934529.2015.1038179
de Fays L, Van Malderen K, De Smet K, Sawchik J, Verlinden V, Hamdani J, Dogne J-M, Dan B (2015) Use of paracetamol during pregnancy and child neurological development. Dev Med Child Neurol 57:718–724. doi:10.1111/dmcn.12745
Raczynski P, Dawid A, Gburski Z (2007) Molecular dynamics (MD) in homocysteine nanosystems—computer simulation. Biomol Eng 24:577–581. doi:10.1016/j.bioeng.2007.08.011
Brozek W, Hassler N, Varga F, Klaushofer K, Paschalis EP (2012) Effect of bisphosphonates on gene expression of fibroblasts cultured in the presence of homocysteine. Bone 51:S8–S8. doi:10.1016/j.bone.2012.08.021
Huang C, Zhang L, Wang Z, Pan H, Zhu J (2011) Endothelial progenitor cells are associated with plasma homocysteine in coronary artery disease. Acta Cardiol 66:773–777. doi:10.2143/AC.66.6.2136962
Raczynski P, Gorny K, Samios J, Gburski Z (2014) Interaction between silicon–carbide nanotube and cholesterol domain. A molecular dynamics simulation study. J Phys Chem C 118:30115–30119. doi:10.1021/jp505532f
Phillips MC (2013) Thematic review series: high density lipoprotein structure, function, and metabolism new insights into the determination of HDL structure by apolipoproteins. J Lipid Res 54:2034–2048. doi:10.1194/jlr.R034025
Fielding C, Fielding P (1995) Molecular physiology of reverse cholesterol transport. J Lipid Res 36:211–228
Gburski Z, Górny K, Raczynski P (2010) The impact of a carbon nanotube on the cholesterol domain localized on a protein surface. Solid State Commun 150:415–418. doi:10.1016/j.ssc.2009.12.005
Xu X-T, Tang F-L, Xue H-T, Yu W-Y, Zhu L, Rui Z-Y (2015) Molecular dynamics simulations of void shrinkage in gamma-TiAl single crystal. Comput Mater Sci 107:58–65. doi:10.1016/j.commatsci.2015.05.007
Volz SG, Chen G (1999) Molecular dynamics simulation of thermal conductivity of silicon nanowires. Appl Phys Lett 75:2056–2058. doi:10.1063/1.124914
Raczynski P, Dawid A, Dendzik Z, Gburski Z (2005) Dielectric relaxation in water–cholesterol mixture cluster: molecular dynamics simulation. J Mol Struct 750:18–21. doi:10.1016/j.molstruc.2005.03.036
Yamakov V, Wolf D, Phillpot SR, Gleiter H (2002) Grain-boundary diffusion creep in nanocrystalline palladium by molecular-dynamics simulation. Acta Mater 50:61–73. doi:10.1016/S1359-6454(01)00329-9
Berneche S, Roux B (2000) Molecular dynamics of the KcsA K+ channel in a bilayer membrane. Biophys J 78:2900–2917
Gorny K, Dendzik Z, Raczynski P, Gburski Z (2012) Dynamic properties of propylene glycol confined in ZSM-5 zeolite matrix—A computer simulation study. Solid State Commun 152:8–12. doi:10.1016/j.ssc.2011.10.020
Skoulidas AI, Sholl DS (2005) Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations. J Phys Chem B 109:15760–15768. doi:10.1021/jp051771y
Borodin O (2009) Polarizable force field development and molecular dynamics simulations of ionic liquids. J Phys Chem B 113:11463–11478. doi:10.1021/jp905220k
Freddolino PL, Liu F, Gruebele M, Schulten K (2008) Ten-microsecond molecular dynamics simulation of a fast-folding WW domain. Biophys J 94:L75–L77. doi:10.1529/biophysj.108.131565
Dendzik Z, Kosmider M, Raczynski P, Piatek A (2007) Interaction induced absorption of rare gas mixtures physisorbed on nanotubes and fullerenes—computer simulation study. J Non-Cryst Solids 353:4586–4590. doi:10.1016/j.jnoncrysol.2007.03.042
Greiner M, Elts E, Schneider J, Reuter K, Briesen H (2014) Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields. J Cryst Growth 405:122–130. doi:10.1016/j.jcrysgro.2014.07.046
Nademi Y, Iranagh SA, Yousefpour A, Mousavi SZ, Modarress H (2014) Molecular dynamics simulations and free energy profile of paracetamol in DPPC and DMPC lipid bilayers. J Chem Sci 126:637–647. doi:10.1007/s12039-013-0556-x
Lim W, Feng YP, Liu XY (2005) Molecular dynamics simulation of paracetamol molecules ordering around glycogen. Phys Rev E 71:051604. doi:10.1103/PhysRevE.71.051604
Ohlsson A, Shah PS (2015) Paracetamol (acetaminophen) for prevention or treatment of pain in newborns. Cochrane Database Syst Rev 6:CD011219. doi:10.1002/14651858.CD011219.pub2
Vanommeslaeghe K, Hatcher E, Acharya C, Kundu S, Zhong S, Shim J, Darian E, Guvench O, Lopes P, Vorobyov I, Mackerell AD Jr (2010) CHARMM general force field: a force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields. J Comput Chem 31:671–690. doi:10.1002/jcc.21367
Yu W, He X, Vanommeslaeghe K, MacKerell AD (2012) Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations. J Comput Chem 33:2451–2468. doi:10.1002/jcc.23067
Phillips JC, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel RD, Kalé L, Schulten K (2005) Scalable molecular dynamics with NAMD. J Comput Chem 26:1781–1802. doi:10.1002/jcc.20289
Kale L, Skeel R, Bhandarkar M, Brunner R, Gursoy A, Krawetz N, Phillips J, Shinozaki A, Varadarajan K, Schulten K (1999) NAMD2: greater scalability for parallel molecular dynamics. J Comput Phys 151:283–312. doi:10.1006/jcph.1999.6201
Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph Model 14:33–38. doi:10.1016/0263-7855(96)00018-5
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Raczyńska, V., Gburski, Z. (2016). The Study of Properties of Paracetamol Clusters: MD Simulations. In: Fesenko, O., Yatsenko, L. (eds) Nanophysics, Nanophotonics, Surface Studies, and Applications. Springer Proceedings in Physics, vol 183. Springer, Cham. https://doi.org/10.1007/978-3-319-30737-4_4
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DOI: https://doi.org/10.1007/978-3-319-30737-4_4
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