In silico drug absorption tract: An agent-based biomimetic model for human oral drug absorption

PloS One
Jianyuan DengTai Ning Lam

Abstract

An agent-based modeling approach has been suggested as an alternative to traditional, equation-based modeling methods for describing oral drug absorption. It enables researchers to gain a better understanding of the pharmacokinetic (PK) mechanisms of a drug. This project demonstrates that a biomimetic agent-based model can adequately describe the absorption and disposition kinetics both of midazolam and clonazepam. An agent-based biomimetic model, in silico drug absorption tract (ISDAT), was built to mimic oral drug absorption in humans. The model consisted of distinct spaces, membranes, and metabolic enzymes, and it was altogether representative of human physiology relating to oral drug absorption. Simulated experiments were run with the model, and the results were compared to the referent data from clinical equivalence trials. Acceptable similarity was verified by pre-specified criteria, which included 1) qualitative visual matching between the clinical and simulated concentration-time profiles, 2) quantitative similarity indices, namely, weighted root mean squared error (RMSE), and weighted mean absolute percentage error (MAPE) and 3) descriptive similarity which requires less than 25% difference between key PK parameters ca...Continue Reading

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Citations

Sep 5, 2019·Current Pharmaceutical Design·Harekrishna Roy, Sisir Nandi

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Software Mentioned

PK
ggplot2
Eclipse
ABM
mason
plyr
R
ISDAT
NetBeans IDE

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