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Stephenson BC Rangel-Yagui CO Pessoa Junior A Tavares LC Beers K Blankschtein D 《Langmuir : the ACS journal of surfaces and colloids》2006,22(4):1514-1525
Surfactants can be used to increase the solubility of poorly soluble drugs in water and to increase drug bioavailability. In this article, the aqueous solubilization of the nonsteroidal, antiinflammatory drug ibuprofen is studied experimentally and theoretically in micellar solutions of anionic (sodium dodecyl sulfate, SDS), cationic (dodecyltrimethylammonium bromide, DTAB), and nonionic (dodecyl octa(ethylene oxide), C12E8) surfactants possessing the same hydrocarbon "tail" length but differing in their hydrophilic headgroups. We find that, for these three surfactants, the aqueous solubility of ibuprofen increases linearly with increasing surfactant concentration. In particular, we observed a 16-fold increase in the solubility of ibuprofen relative to that in the aqueous buffer upon the addition of 80 mM DTAB and 80 mM C12E8 but only a 5.5-fold solubility increase upon the addition of 80 mM SDS. The highest value of the molar solubilization capacity (chi) was obtained for DTAB (chi = 0.97), followed by C12E8 (chi = 0.72) and finally by SDS (chi = 0.23). A recently developed computer simulation/molecular-thermodynamic modeling approach was extended to predict theoretically the solubilization behavior of the three ibuprofen/surfactant mixtures considered. In this modeling approach, molecular-dynamics (MD) simulations were used to identify which portions of ibuprofen are exposed to water (hydrated) in a micellar environment by simulating a single ibuprofen molecule at an oil/water interface (modeling the micelle core/water interface). On the basis of this input, molecular-thermodynamic modeling was then implemented to predict (i) the micellar composition as a function of surfactant concentration, (ii) the aqueous solubility of ibuprofen as a function of surfactant concentration, and (iii) the molar solubilization capacity (chi). Our theoretical results on the solubility of ibuprofen in aqueous SDS and C12E8 surfactant solutions are in good agreement with the experimental data. The ibuprofen solubility in aqueous DTAB solutions was somewhat overpredicted because of challenges associated with accurately modeling the strong electrostatic interactions between the anionic ibuprofen and the cationic DTAB. Our results indicate that computer simulations of ibuprofen at a flat oil/water interface can be used to obtain accurate information about the hydrated and the unhydrated portions of ibuprofen in a micellar environment. This information can then be used as input to a molecular-thermodynamic model of self-assembly to successfully predict the aqueous solubilization behavior of ibuprofen in the three surfactant systems studied. 相似文献
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COŞKUN DENIZ 《Pramana》2017,88(1):20
Common recipe for the lengthening pendulum (LP) involves some change of variables to give a relationship with the Bessel’s equation. In this work, conventional semiclassical JWKB solution (named after Jeffreys, Wentzel, Kramers and Brillouin) of the LP is being obtained by first transforming the related Bessel’s equation into the normal form ‘via the suggested change of independent variable’. JWKB approximation of the first-order Bessel functions (ν=1) of both types along with their zeros are being obtained analytically with a very good accuracy as a result of the appropriately chosen associated initial values and they are extended to the neighbouring orders (ν=0 and 2) by the recursion relations. The required initial values are also being studied and a quantization rule regarding the experimental LP parameters is being determined. Although common numerical methods given in the literature require adiabatic LP systems where the lengthening rate is slow, JWKB solution presented here can safely be used for higher lengthening rates and a criterion for its validity is determined by the JWKB applicability criterion given in the literature. As a result, the semiclassical JWKB method which is normally used for the quantum mechanical and optical waveguide systems is applied to the classical LP system successfully. 相似文献
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