Journal: Pharmaceutics

Article Title: Escitalopram Dose Optimization During Pregnancy: A PBPK Modeling Approach

doi: 10.3390/pharmaceutics17101341

Figure Lengend Snippet: Workflow for developing the escitalopram PBPK model. Upward arrows denote an increase, and downward arrows denote a decrease. Abbreviations: M.W., molecular weight; LogP, logarithm of octanol/water partition coefficient; pK a , negative logarithm of acid dissociation constant; B/P, blood-to-plasma ratio; fa, fraction absorbed; k a , absorption rate constant; f u,gut , fraction unbound in gut enterocytes; Q gut , Hybrid parameter representing drug absorption rate from the gut lumen, removal of drug from the enterocyte by enterocytic blood supply, and enterocyte volume; Vss, steady-state volume of distribution; K p scalar, tissue-to-plasma partition coefficient scalar; CL int , intrinsic clearance; CYP, cytochrome P450; GFR, glomerular filtration rate; NM, normal metabolizer; PM, poor metabolizer; CL PDM , Maternal-placental barrier clearance; CL PDF , placental-fetal barrier clearance.

Article Snippet: The PBPK model of escitalopram was developed using Simcyp ® PBPK simulator version 21 (Certara, Princeton, NJ, USA) to simulate pharmacokinetics in nonpregnant women, pregnant women, and the fetoplacental unit. shows the overall workflow.

Techniques: Molecular Weight, Clinical Proteomics, Filtration

Journal: Clinical and Translational Science

Article Title: Physiologically‐Based Pharmacokinetic Modeling to Investigate Piperaquine Exposure in Pregnant Women Using an Individualized Profile Approach

doi: 10.1111/cts.70589

Figure Lengend Snippet: Overview of the workflow for physiologically‐based pharmacokinetic modeling of piperaquine for a pregnant population using an individualized profile (‘virtual twin’) approach.

Article Snippet: The piperaquine PBPK model for a healthy, non‐pregnant population dosed in a fasted state was developed and validated within the Simcyp simulator (Certara UK Ltd., Sheffield, UK), as previously reported [ ].

Techniques:

Journal: Clinical and Translational Science

Article Title: Physiologically‐Based Pharmacokinetic Modeling to Investigate Piperaquine Exposure in Pregnant Women Using an Individualized Profile Approach

doi: 10.1111/cts.70589

Figure Lengend Snippet: Individual piperaquine normalized AUC ratios ( R AUC / Dose ) for the first dose (blue solid line) and last dose (blue dotted line) in (a) Sudanese pregnant women, second trimester; (b) Sudanese pregnant women, third trimester; (c) Thai pregnant women, second trimester; (d) Thai pregnant women, third trimester. Internal gray line: R AUC = 0 , middle gray line: R AUC = 1 , and external gray line: R AUC = 2 . ID, identification number for the women included in the clinical trials. ID = patient identification number.

Article Snippet: The piperaquine PBPK model for a healthy, non‐pregnant population dosed in a fasted state was developed and validated within the Simcyp simulator (Certara UK Ltd., Sheffield, UK), as previously reported [ ].

Techniques: Clinical Proteomics

Journal: Clinical and Translational Science

Article Title: Physiologically‐Based Pharmacokinetic Modeling to Investigate Piperaquine Exposure in Pregnant Women Using an Individualized Profile Approach

doi: 10.1111/cts.70589

Figure Lengend Snippet: Mean plasma concentration–time plots for piperaquine in plasma in representative individualized profiles compared to observed data for (a) a Sudanese pregnant woman (second trimester, patient ID7), and (b) a Thai pregnant woman (second trimester, patient ID6). The shaded area is 95% prediction interval.

Article Snippet: The piperaquine PBPK model for a healthy, non‐pregnant population dosed in a fasted state was developed and validated within the Simcyp simulator (Certara UK Ltd., Sheffield, UK), as previously reported [ ].

Techniques: Clinical Proteomics, Concentration Assay

Journal: Clinical and Translational Science

Article Title: Physiologically‐Based Pharmacokinetic Modeling to Investigate Piperaquine Exposure in Pregnant Women Using an Individualized Profile Approach

doi: 10.1111/cts.70589

Figure Lengend Snippet: Predicted vs. observed piperaquine clearance up to Day 7 in (a) Sudanese pregnant women, and (b) Thai pregnant women. The central line is the median, the box represents the interquartile range, the cross is the mean, and the whiskers are the lowest and highest values.

Article Snippet: The piperaquine PBPK model for a healthy, non‐pregnant population dosed in a fasted state was developed and validated within the Simcyp simulator (Certara UK Ltd., Sheffield, UK), as previously reported [ ].

Techniques:

Journal: Clinical and Translational Science

Article Title: Physiologically‐Based Pharmacokinetic Modeling to Investigate Piperaquine Exposure in Pregnant Women Using an Individualized Profile Approach

doi: 10.1111/cts.70589

Figure Lengend Snippet: Piperaquine concentrations on Day 7 for (a) individual predicted vs. observed plasma concentrations and predictive performance assessed by (b) prediction error (PE), and (c) relative difference (RD). The central line is the median, the box represents the interquartile range, the cross is the mean, and the whiskers are the lowest and highest values. All the predicted concentrations were normalized by the actual mg/kg dose administered to the patient. T2 = second trimester; T3 = third trimester.

Article Snippet: The piperaquine PBPK model for a healthy, non‐pregnant population dosed in a fasted state was developed and validated within the Simcyp simulator (Certara UK Ltd., Sheffield, UK), as previously reported [ ].

Techniques: Clinical Proteomics

Journal: Data in Brief

Article Title: Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling

doi: 10.1016/j.dib.2023.109101

Figure Lengend Snippet: Physicochemical properties, blood binding and ADME parameters of BPA.

Article Snippet: Description of data collection , Data on compounds’ physicochemical and ADME properties were collected from published articles, reports, databases (Pubchem) and web documents, calculated in MarvinSketch 18.30.0 ( http://www.chemaxon.com ), or were predicted by the use of Simcyp built-in QSAR models. Primary (i.e., raw) data involving simulated data on blood concentrations and cumulative urinary excretions were predicted using Simcyp® Simulator V21. Secondary data involving experimental toxicokinetic data for PBPK model verification were obtained from available literature sources..

Techniques: Binding Assay, Recombinant

Journal: Data in Brief

Article Title: Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling

doi: 10.1016/j.dib.2023.109101

Figure Lengend Snippet: Physicochemical properties, blood and ADME parameters of BPAG and BPAS.

Article Snippet: Description of data collection , Data on compounds’ physicochemical and ADME properties were collected from published articles, reports, databases (Pubchem) and web documents, calculated in MarvinSketch 18.30.0 ( http://www.chemaxon.com ), or were predicted by the use of Simcyp built-in QSAR models. Primary (i.e., raw) data involving simulated data on blood concentrations and cumulative urinary excretions were predicted using Simcyp® Simulator V21. Secondary data involving experimental toxicokinetic data for PBPK model verification were obtained from available literature sources..

Techniques: Binding Assay

Journal: Data in Brief

Article Title: Data on ADME parameters of bisphenol A and its metabolites for use in physiologically based pharmacokinetic modelling

doi: 10.1016/j.dib.2023.109101

Figure Lengend Snippet:

Article Snippet: Description of data collection , Data on compounds’ physicochemical and ADME properties were collected from published articles, reports, databases (Pubchem) and web documents, calculated in MarvinSketch 18.30.0 ( http://www.chemaxon.com ), or were predicted by the use of Simcyp built-in QSAR models. Primary (i.e., raw) data involving simulated data on blood concentrations and cumulative urinary excretions were predicted using Simcyp® Simulator V21. Secondary data involving experimental toxicokinetic data for PBPK model verification were obtained from available literature sources..

Techniques: Mutagenesis, Drug discovery