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OtherArticle

Preliminary Flow Modeling by Hybrid Automata Alternating Continuous Reaction and Discrete Transit for Pharmacokinetics

Satoshi Koyama
Drug Metabolism and Disposition May 3, 2021, DMD-AR-2020-000227; DOI: https://doi.org/10.1124/dmd.120.000227
Satoshi Koyama
1Delta Mex Inc., Japan
  • Find this author on Google Scholar
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  • ORCID record for Satoshi Koyama
  • For correspondence: satoshi.koyama@delta-mex.com

Data Supplement

Supplemental Data

  • Supplemental Data -

    Supplemental Figure 1 - The flow expressions based on (A) a first-order kinetics in an ODE and (B) one-dimensional convection in a PDE.

    Supplemental Figure 2- Nonlinear blood concentration–time profile of a virtual drug after intravenous administration when the dosing amount is escalated from 0.3–30 mmol.

    Supplemental Figure 3 - Blood concentration–time profile of a virtual drug (victim) coadministered with a virtual inhibitor (perpetrator).

    Supplemental Figure 4 - Hybrid automata of hepatic flow.

    Supplemental Figure 5 - Hepatic availability based on the various models.

    Supplemental Figure 6 - Hybrid automata of renal flow.

    Supplemental Figure 7 - Gastric emptying model.

    Supplemental Figure 8 - Gastric emptying after drinking water.

    Supplemental Figure 9 - Gallbladder emptying model and hepatic flow with variable volume.

    Supplemental Figure 10 - Gallbladder emptying after eating a meal.

    Supplemental Figure 11 - Hybrid automata of gastrointestinal transit.

    Supplemental Figure 12 - Calculation of steady state of body fluid during virtual days.

    Supplemental Figure 13 - Blood concentration–time profiles of 5-ASA and Ac-5-ASA after oral administration.

    Supplemental Figure 14 - The plotting position of gut regions in heatmap animation of Movie 4 and 5.

    Supplemental Table 1 - Parameters for hybrid automata of hepatic flow.

    Supplemental Table 2 - Parameters for hybrid automata of renal flow.

    Supplemental Table 3 - Parameters for gastric emptying model.

    Supplemental Table 4 - Parameters for gallbladder emptying model and altered hepatic flow model.

    Supplemental Table 5 - Parameters for hybrid automata of gastrointestinal transit.

    Supplemental Table 6 - Gut length and blood allocation to gut regions.

    Supplemental Table 7 - Parameters for hybrid automata of cardiovascular system and water balance.

    Supplemental Table 8 - Schedule of action on virtual day and in clinical study.

    Supplemental Table 9 - Compound-dependent parameters for 5-ASA and Ac-5-ASA.

    Supplemental Table 10 - Formulation-dependent parameters.

    Supplemental Table 11 - Ratio of regional maximum concentration within one-dimensional tube in Movie 1.

    Supplemental Table 12 - Ratio of regional cleared amount within one-dimensional tube in Movie 1.

    Supplemental Table 13 - Parameters of systemic 5-ASA and Ac-5-ASA.

    Supplemental Movies 

    Supplemental References 

  • Supplemental Movie 1  -

    Movie 1. Simulation of concentrations of a virtual drug in the one-dimensional tube flow models after instantaneous

    injection.

  • Supplemental Movie 2  -

    Movie 2. Transit of fluid and residue through the gut on a virtual day.

  • Supplemental Movie 3  -

    Movie 3. Transit of 5-ASA through the gut after administration.

  • Supplemental Movie 4  -

    Movie 4. Heatmap animation of 5-ASA amount in the gut during absorption and transit.

  • Supplemental Movie 5  -

    Movie 5. Simulation of a virtual drug disposition affected by enterohepatic circulation.

  • Supplemental Model File 1 
  • Supplemental Model File 2 
  • Supplemental Model File 3 
  • Supplemental  Model File 4 
  • Supplemental Model File 5 
  • Supplemental Model File 6 
  • Supplemental Model File 7

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