Predictive Bioavailability of Oral Drugs Using Computational Fluid Dynamics

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Oral drugs contribute significantly to the global pharmaceutical market. Yet, the drug concentration distribution in a human body is challenging to estimate correctly after an oral administration. This collaborative program aims to develop useful computational methods and platforms that can accurately predict the concentrations of herbal drugs in a human's gastrointestinal tract. As a novel approach, we will employ computational fluid dynamics to simulate the concentration changes varying in time and space. More specifically, we will develop powerful computational tools to estimate drug absorption, distribution, metabolism, and excretion accurately, and therefore eventually to predict the bioavailability of herbal medicines of interest. The primary outcome expected is to develop a useful tool that can accurately predict the pharmacokinetic properties of the herbal drug of interest. Furthermore, several intermediate deliverables include an improved computational tool, a more accurate transport model, and hence more useful predictions of drug concentrations and pharmacokinetic properties. These results would have a significant impact on the research and development of effective drug delivery and discovery with economic computational tools in the short term. In the long run, the methods and computational tools developed will help the affordability and efficiency of natural herbal medicines. This program is hence crucial to Canadian health and economic benefits, by offering the capabilities of the screen and select active herbal ingredients efficiently using cost-effective computational methods.