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Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation

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Abstract

Context

The aggregation and adsorption of amantadine and sodium dodecyl sulfate on the boron nitride nanotubes in aqueous system were investigated, employing the classical molecular dynamics method. The aqueous system containing amantadine and sodium dodecyl sulfate was investigated by self-diffusion of the molecules, with particular emphasis on their center of mass mean square displacement. The radial distribution function and dipole moment measurement were used to analyze the water effect on the aggregation and molecular interaction between amantadine and sodium dodecyl sulfate in the complex. In turn, the amantadine molecules are able to develop water monolayers at the aqueous solution but show no noticeable aggregated adsorption in the fluid. In contrast, sodium dodecyl sulfate self-aggregation on the boron nitride nanotube efficiently occurs, and so the effect of sodium dodecyl sulfate on aggregated adsorption of amantadine was studied. Our results show that in the presence of sodium dodecyl sulfate at critical micelle concentration, its effect on the aggregation of amantadine was enhanced onto boron nitride nanotube compared to just pure sodium dodecyl sulfate or amantadine on boron nitride nanotube. Our simulations show a remarkable restructuring and enhanced orientation of the water molecules around sodium dodecyl sulfate and amantadine adsorbed on boron nitride nanotube.

Method

All molecular dynamics simulations were done using NAMD-2.9 package with CHARMM-36 force field. The nanotube PDB file was made by VMD with (12, 12) indexes. The nanotube atoms were considered to be fixed and periodic during the simulation process, and the ends did not cap with hydrogens. The initial PDB file of components was saved from ChemOffice software, and the webservers to obtain the charge and topology files were Reddb and Swiss Param webservers. The VMD software was used for structural visualizations and graphical analysis.

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Author contributions

F.S. and M.H.M. prepared the figures and tables. M.H.M. and B.G.C. wrote the main manuscript text. All authors reviewed the manuscript.

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This work has been supported by the University of Guilan.

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  1. Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box: 19141, Rasht, Iran

    Farzaneh Shamizad, Mohaddeseh Habibzadeh Mashatooki & Bahram Ghalami-Choobar

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  1. Farzaneh Shamizad
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  2. Mohaddeseh Habibzadeh Mashatooki
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Correspondence to Bahram Ghalami-Choobar.

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Shamizad, F., Habibzadeh Mashatooki, M. & Ghalami-Choobar, B. Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation. J Mol Model 29, 333 (2023). https://doi.org/10.1007/s00894-023-05736-9

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