Atomistic Description of the Solubilisation of Testosterone Propionate in a Sodium Dodecyl Sulfate Micelle

TY - JOUR

T1 - Atomistic Description of the Solubilisation of Testosterone Propionate in a Sodium Dodecyl Sulfate Micelle

AU - Allen, Daniel Thomas

AU - Saaka, Yussif

AU - Lawrence, M Jayne

AU - Lorenz, Christian D

PY - 2014

Y1 - 2014

N2 - Large-scale molecular dynamics simulations were used to study the structural and dynamic properties of the solubilisation process of testosterone propionate (TSTP) within sodium dodecyl sulphate (SDS) micelles. We observed that the TSTP spontaneously adsorb onto the SDS micelles and preferentially reside amongst the polar head groups of the SDS molecules. We observed that the SDS micelle is slightly aspherical in size and has a surface area of ~ 170Å(2)/molecule, while the SDS+TSTP micelle is more aspherical and has a surface area of ~156Å(2)/molecule. The structural properties of the interior of the SDS micelle and the hydration of the SDS head group are largely undisturbed by the presence of the TSTP. However, there seems to be a correlation between the location of the TSTP molecules and the location of Na(+)counter ions on the surface of the SDS micelle. Additionally, we also observe that the TSTP molecules diffuse on the surface of the SDS micelle and try to organise themselves such that they are approximately equidistant from one another.

AB - Large-scale molecular dynamics simulations were used to study the structural and dynamic properties of the solubilisation process of testosterone propionate (TSTP) within sodium dodecyl sulphate (SDS) micelles. We observed that the TSTP spontaneously adsorb onto the SDS micelles and preferentially reside amongst the polar head groups of the SDS molecules. We observed that the SDS micelle is slightly aspherical in size and has a surface area of ~ 170Å(2)/molecule, while the SDS+TSTP micelle is more aspherical and has a surface area of ~156Å(2)/molecule. The structural properties of the interior of the SDS micelle and the hydration of the SDS head group are largely undisturbed by the presence of the TSTP. However, there seems to be a correlation between the location of the TSTP molecules and the location of Na(+)counter ions on the surface of the SDS micelle. Additionally, we also observe that the TSTP molecules diffuse on the surface of the SDS micelle and try to organise themselves such that they are approximately equidistant from one another.

U2 - 10.1021/jp508488c

DO - 10.1021/jp508488c

M3 - Article

C2 - 25343221

JO - The journal of physical chemistry. B

JF - The journal of physical chemistry. B

ER -