Development of an In Silico Prediction Model for P-glycoprotein Efflux Potential in Brain Capillary Endothelial Cells toward the Prediction of Brain Penetration

Development of an In Silico Prediction Model for P-glycoprotein Efflux Potential in Brain Capillary Endothelial Cells toward the Prediction of Brain Penetration

Authors: Watanabe R, Esaki T, Ohashi R, Kuroda M, Kawashima H, Komura H, Natsume-Kitatani Y, Mizuguchi K
Publication: J Med Chem
Keywords: admet predictor, Brain Capillary Endothelial Cells, Brain Penetration, in silico, P-glycoprotein
Software: ADMET Predictor®

Developing in silico models to predict the brain penetration of drugs remains a challenge owing to the intricate involvement of multiple transport systems in the blood brain barrier, and the necessity to consider a...

A PK/PD model of saxagliptin: to simulate its pharmacokinetics and pharmacodynamics in healthy adults and patients with impaired hepatic function

A PK/PD model of saxagliptin: to simulate its pharmacokinetics and pharmacodynamics in healthy adults and patients with impaired hepatic function

Authors: Shi L, Miao F, Wang G, Sun W, Liu Y
Publication: Journal of Chinese Pharmaceutical Sciences
Keywords: biopharmaceutics, clinical trials, disease states, gastroplus, hepatic impairment, pbbm, PBPK modeling, pbpk/pd, physiologically based pharmacokinetic modeling, population simulations
Software: GastroPlus®

In this study, we aimed to develop and evaluate a whole-body physiologically based pharmacokinetic (WB-PBPK)/pharmacodynamic (PD) model for...

Biopharmaceutics Applications of Physiologically Based Pharmacokinetic Absorption Modeling and Simulation in Regulatory Submissions to the U.S. Food and Drug Administration for New Drugs

Biopharmaceutics Applications of Physiologically Based Pharmacokinetic Absorption Modeling and Simulation in Regulatory Submissions to the U.S. Food and Drug Administration for New Drugs

Authors: Wu F, Shah H, Li M, Duan P, Zhao P, Suarez S, Raines K, Zhao Y, Wang M, Lin HP, Duan J, Yu L, Seo P
Publication: AAPS J
Keywords: bioequivalence, biowaiver, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling, regulatory submission
Software: GastroPlus®

Physiologically based pharmacokinetic (PBPK) absorption modeling and simulation is increasingly used as a tool in drug product development, not only...

On Absorption Modeling and Food Effect Prediction of Rivaroxaban, a BCS II Drug Orally Administered as an Immediate-Release Tablet

On Absorption Modeling and Food Effect Prediction of Rivaroxaban, a BCS II Drug Orally Administered as an Immediate-Release Tablet

Authors: Arora S, Fröhlich E, Paudel A, Katona MT, Kushwah V, Modhave D
Publication: Pharmaceutics
Keywords: bioequivalence, gastroplus, mechanistic absorption modeling, pbbm, PBPK modeling, physiologically based biopharmaceutics, product specifications
Software: GastroPlus®
Division: Simulations Plus

The present work evaluates the food effect on the absorption of rivaroxaban (Riva), a BCS II drug, from the orally administered commercial immediate-release tablet (Xarelto IR) using physiologically based pharmacokinetic (PBPK)...

Current challenges and future perspectives in oral absorption research: An opinion of the UNGAP network

Current challenges and future perspectives in oral absorption research: An opinion of the UNGAP network

Authors: Vinarov Z, Abrahamsson B, Artursson P, Batchelor H, Butler JM, Ceulemans J, Davies NM, Dupont D, Flaten GE, Fotaki N, Griffin BT, Jannin V, Keemink J, Kesisoglou F, Koziolek M, Kuentz M, Mackie A, Meléndez-Martínez AJ, McAllister M, Müllertz A, O’Driscoll CM, Parrott N, Paszkowska J, Pavek P, Porter CJH, Reppas C, Stillhart C, Sugano K, Toader E, Valentová K, Vertzoni M, de Wildt SN, Wilson CG, Augustijns P
Publication: Adv Drug Deliv Rev
Keywords: food effect, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

Although oral drug delivery is the preferred administration route and has been used for centuries, modern drug discovery and development pipelines...

Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19

Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19

Authors: Rai H, Barik A, Singh YP, Suresh A, Singh G, Nayak UY, Dubey VK, Modi G
Publication: Mol Divers
Keywords: Dynamics/simulation study, molecular docking, Potential antiviral agents, SARS-CoV-2 main protease (Mpro)
Software: ADMET Predictor®

The presence of pharmaceutically active substances (PhACs) in aquatic ecosystems is of great concern due to their constant occurrence in different water systems and potential negative effects and ground water on the...

Mucoadhesive Gelatin Buccal Films with Propranolol Hydrochloride: Evaluation of Mechanical, Mucoadhesive, and Biopharmaceutical Properties

Mucoadhesive Gelatin Buccal Films with Propranolol Hydrochloride: Evaluation of Mechanical, Mucoadhesive, and Biopharmaceutical Properties

Authors: Jovanović M, Tomić N, Cvijić S, Stojanović D, Ibric S, Uskoković P
Keywords: gastroplus, intraoral, mechanistic absorption, oral cavity, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

This study processes and characterizes propranolol hydrochloride/gelatin mucoadhesive buccal films.

Thermodynamic, Computational Solubility Parameters in Organic Solvents and In Silico GastroPlus Based Prediction of Ketoconazole

Thermodynamic, Computational Solubility Parameters in Organic Solvents and In Silico GastroPlus Based Prediction of Ketoconazole

Authors: Alshehri S, Hussain A, Ahsan MN, Ali R, Siddique MUM
Publication: ACS Omega
Keywords: admet predictor, dissolution kinetics, gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics
Software: ADMET Predictor®, GastroPlus®

The study aimed to select a suitable solvent capable to solubilize ketoconazole (KETO) and serve as a permeation enhancer across the skin.

Occurrence of pharmaceutical metabolites and transformation products in the aquatic environment of the Mediterranean area

Occurrence of pharmaceutical metabolites and transformation products in the aquatic environment of the Mediterranean area

Authors: Ibáñez M, Bijlsma L, Pitarch E, Lopez FJ, Hernández F
Publication: Trends Analyt Chem
Keywords: Aquatic environment, Liquid chromatography, Mass Spectrometry, Mediterranean area, Pharmaceutical metabolites
Software: ADMET Predictor®

The presence of pharmaceutically active substances (PhACs) in aquatic ecosystems is of great concern due to their constant occurrence in different water systems and potential negative effects on the quality of water...