Abstract—This paper presents an investigation of oral medicine delivery from a non-traditional point of view, namely, delving into the rates of delivery attributed by two different drug particle’s shapes in cylindrical and spherical models. The methodology employed is molecular dynamics (MD). The approach leads to the development of an MD computer simulation program for the establishment of generic parametric databases for follow on scientific comparisons on the solubility rates of particle models in various shapes of interests. Einstein’s fluctuation-dissipation equation is referred to in the calculation of diffusion coefficients of given particle models within the MD simulation. This also facilitates the study on the impact on solubility and diffusion of oral medicine particles due to the rates of change of radius and of mass with different weights and sizes. In addition, the dependency of solubility on a cylindrical drug particle’s aspect ratio as well as the control on the kinetics of drug release based on diffusion speeds are evaluated. The study concludes on a comparison of the solubility of a sphere versus that of a cylinder with the same mass. The results demonstrate that with the same given mass, the solubility of a spherical particle is less than that of the cylindrical shape. It is also revealed that an increase in the diffusion coefficient for a particle with fixed mass will in turn raise its solubility. However, the solubility and the diffusion coefficient of a particle with fixed radius are inversely proportional.

Index Terms—Molecular dynamics, oral medicine delivery, solubility, absorption rate.

C. J. Ginny Soong is with the Computer Science Department, University of Texas at Tyler, Tyler, TX75799 USA (e-mail: gsoong@uttyler.edu).
Y. J. Lin is with the Mechanical Engineering Department, University of Texas at Tyler, Tyler, TX 75799 USA (e-mail: yjlin@uttyler.edu).

 

Cite:C. J. Ginny Soong and Y. J. Lin, "Molecular Dynamics Study of Oral Medicine Delivery Rates Attributed by Two Drug Particles’ Shapes," International Journal of Bioscience, Biochemistry and Bioinformatics vol. 3, no. 3, pp. 279-283, 2013.