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AN EFFECTIVE DRUG DELIVERY PROCESS USING A NOVEL CYLINDRICAL PARTICLE MODEL JUSTIFIED BY MOLECULAR DYNAMICS SIMULATION

Nagireddy, Bharat
http://rave.ohiolink.edu/etdc/view?acc_num=akron1187105640

Abstract Details

2007, Master of Science, University of Akron, Mechanical Engineering.
The fraction of the drug absorbed in the human body is dependent on a number of factors, namely, BCS classification of drugs, state of gastro-intestinal track (GIT), patient factors like metabolism and health and dosage, etc. The major absorption of food, in humans occurs in the small intestine. It is therefore of great interest for drug companies to predict the amount of the drug absorbed in the GIT. There are a number of physiological and pharmacokinetics models which try to predict the human absorption of drug. The solubility analysis is one of the most important tools that researchers frequently use to predict the absorption of a given particle. Most of the current models that are used for the solubility analysis treat the particles to be spheres. The most common way of preparing micron sized drug particle is by grinding and milling of previously formed larger particles. The particles formed by this process are usually not spheres but are irregular or spindle in shape. In this thesis, it is proposed to model the drug particle as a cylinder and study the impact on its solubility, as well as investigate the effect on solubility of changing the aspect ratio of a cylindrical particle with a constant mass. The diffusion coefficient of the solute depends on its size and molecular structure. Therefore, it is of practical value to investigate the diffusion coefficient in order to have better control on the kinetics of drug release. First, we applied our knowledge of Molecular Dynamics Simulation to calculate the diffusion coefficient of a given particle using one of Einstein’s fluctuation-dissipation equations that relates transport properties to time. Since computer simulation is a flexible and powerful tool for determining variables that cannot be measured easily, in this work a generic windows based program was written in third generation language to calculate the diffusion coefficient. The solubility analysis of a cylindrical particle was done using the Noyes-Whitney equation. The rate of change of radius and the rate of change of mass of a given cylindrical particle with respect to time was investigated. The differential equations obtained for the solubility profiles for the rate of change of mass and rate of change of radius were solved with Matlab® using the fourth order Runge-Kutta method. The rates of change of mass and radius were plotted for particles of different weight and sizes. Finally we investigated and compared the solubility of a sphere vs. that of a cylinder for the same mass. It is found that for the same initial mass, a cylindrical particle dissolves at a faster rate than a spherical particle does. The key assumption in this thesis is that the self-coefficient of diffusion for solubility analysis was used due the limited knowledge and advancement for calculation of mutual diffusion coefficients of multi-component systems. As the understanding of the field of Molecular Dynamics Simulation increases, this can be replaced with the mutual coefficient of diffusion.
Yueh-Jaw Lin (Advisor)
Sociology, Criminology and Penology
MOLECULAR DYNAMICS SIMULATION

Recommended Citations

Citations

  • Nagireddy, B. (2007). AN EFFECTIVE DRUG DELIVERY PROCESS USING A NOVEL CYLINDRICAL PARTICLE MODEL JUSTIFIED BY MOLECULAR DYNAMICS SIMULATION [Master's thesis, University of Akron]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=akron1187105640

    APA Style (7th edition)

  • Nagireddy, Bharat. AN EFFECTIVE DRUG DELIVERY PROCESS USING A NOVEL CYLINDRICAL PARTICLE MODEL JUSTIFIED BY MOLECULAR DYNAMICS SIMULATION. 2007. University of Akron, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=akron1187105640.

    MLA Style (8th edition)

  • Nagireddy, Bharat. "AN EFFECTIVE DRUG DELIVERY PROCESS USING A NOVEL CYLINDRICAL PARTICLE MODEL JUSTIFIED BY MOLECULAR DYNAMICS SIMULATION." Master's thesis, University of Akron, 2007. http://rave.ohiolink.edu/etdc/view?acc_num=akron1187105640

    Chicago Manual of Style (17th edition)

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This open access ETD is published by University of Akron and OhioLINK.