Pre-Clinical Track Poster Presentation: Simulations using BIOLOGXsym demonstrate hepatotoxic potential of Tocilizumab through both on- and off-target effects

Pre-Clinical Track Poster Presentation: Simulations using BIOLOGXsym demonstrate hepatotoxic potential of Tocilizumab through both on- and off-target effects

Authors: Clemens L
Conference: SLP MIDD+
Keywords: BIOLOGXsym, MIDD (model-informed drug development), MIDD+ 2022, modeling, modeling and simulation, Pre-Clinical Track, simulations, SLP MIDD+ Virtual Conference, SLP2022MIDD, Tocilizumab
Division: PBPK

Presented by Lara Clemens at SLP MIDD+ Virtual Conference February 16th-17th, 2022

Pre-Clinical Track Poster Presentation: QST Modeling of Drug Induced Acute Proximal Tubule Epithelial Cell Injury and Associated Renal Hemodynamic Responses

Pre-Clinical Track Poster Presentation: QST Modeling of Drug Induced Acute Proximal Tubule Epithelial Cell Injury and Associated Renal Hemodynamic Responses

Authors: Hamzavi N
Conference: SLP MIDD+
Keywords: Drug Induced Acute Proximal Tubule Epithelial Cell Injury, Hemodynamic Responses, MIDD (model-informed drug development), MIDD+ 2022, modeling and simulation, Pre-Clinical Track, QST modeling, SLP MIDD+ Virtual Conference, SLP2022MIDD
Division: PBPK

Presented by Nader Hamzavi at SLP MIDD+ Virtual Conference February 16th-17th, 2022

Pre-Clinical Track: Ophthalmic clinical pharmacokinetic/pharmacodynamic prediction using PBPK model validated against preclinical datasets

Pre-Clinical Track: Ophthalmic clinical pharmacokinetic/pharmacodynamic prediction using PBPK model validated against preclinical datasets

Authors: Le Merdy M
Conference: SLP MIDD+
Keywords: clinical pharmacokinetics, MIDD (model-informed drug development), MIDD+ 2022, modeling and simulation, Ophthalmic, pharmacodynamic, Pre-Clinical Track, SLP MIDD+ Virtual Conference, SLP2022MIDD
Division: PBPK

Presented by Maxime LeMerdy at SLP MIDD+ Virtual Conference February 16th-17th, 2022

Simulations Plus University+ Program

Simulations Plus University+ Program

Authors: DiBella J
Conference: SLP MIDD+
Keywords: internship, MIDD (model-informed drug development), MIDD+ 2022, modeling and simulation, SLP MIDD+ Virtual Conference, SLP2022MIDD, Software, University+, University+ Program
Division: PBPK

The University+ program offers one-year access to Simulations Plus software to students and educators at accredited universities worldwide. Learn more from Divisional President, John DiBella.

Discovery of ASP5878: Synthesis and structure–activity relationships of pyrimidine derivatives as pan-FGFRs inhibitors with improved metabolic stability and suppressed hERG channel inhibitory activity

Discovery of ASP5878: Synthesis and structure–activity relationships of pyrimidine derivatives as pan-FGFRs inhibitors with improved metabolic stability and suppressed hERG channel inhibitory activity

Authors: Kuriwaki I, Kameda M, Iikubo K, Hisamichi H, Kawamoto Y, Kikuchi S, Moritomo H, Terasaka T, Iwai Y, Noda A, Tomiyama H, Kikuchi A, Hirano M
Publication: Bioorg Med Chem
Keywords: Bladder cancer, Brain Penetration, Fibroblast growth factor receptor 3, hERG channel, metabolic stability, Pharmacokinetic study, structure activity relationships, Telemetry study
Software: ADMET Predictor®
Therapeutic Areas: Oncology

Fibroblast growth factor receptor 3 (FGFR3) is an attractive therapeutic target for the treatment of bladder cancer patients harboring genetic alterations in FGFR3.

Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment

Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment

Authors: Gadgoli UB, Kumar S, Kumar D, Pai M, Pulya S, Ghosh B, Kulkarni OP
Publication: J Chem Inf Model
Keywords: Aromatic compounds, Bisphenols, Electrostatics, ligands, Metabolic, Screening assays
Software: ADMET Predictor®

The classification of bisphenol A (BPA) as an industrial endocrine disruptor has led to a ban of this ubiquitous critical starting material from food and medical applications.

Predicting nonlinear relationships between external and internal concentrations with physiologically based pharmacokinetic modeling

Predicting nonlinear relationships between external and internal concentrations with physiologically based pharmacokinetic modeling

Authors: Hoer D, Barton HA, Paini A, Bartels M, Ingle B, Domoradzki J, Fisher J, Embry M, Villanueva P, Miller D, Zhang Q, Edwards SW, Tan YM
Publication: Toxicol Appl Pharmacol
Keywords: admet predictor, animal testing, chemicals, drug safety testing, gastroplus, Michaelis-Menten, nonlinear pk, PBPK modeling, risk assessment, toxicology

Although external concentrations are more readily quantified and often used as the metric for regulating and mitigating exposures to environmental chemicals, the toxicological response to an environmental chemical is more directly related to its internal concentrations than the external concentration.

A biologically based model to quantitatively assess the role of the nuclear receptors liver X (LXR), and pregnane X (PXR) on chemically induced hepatic steatosis

A biologically based model to quantitatively assess the role of the nuclear receptors liver X (LXR), and pregnane X (PXR) on chemically induced hepatic steatosis

Authors: Bay C, El-Masri HA
Publication: Toxicol Lett
Keywords: alternative animal testing, gastroplus, pbk modeling, PBPK modeling, physiologically based pharmacokinetics, risk assessment, safety assessment, toxicology
Software: GastroPlus®

Hepatic steatosis is characterized by the intracellular increase of free fatty acids (FFAs) in the form of triglycerides in hepatocytes.

Preclinical Pharmacokinetics and In Vitro Properties of GS-441524, A Potential Oral Drug Candidate for COVID-19 Treatment

Preclinical Pharmacokinetics and In Vitro Properties of GS-441524, A Potential Oral Drug Candidate for COVID-19 Treatment

Authors: Wang AQ, Hagen NR, Padilha EC, Yang M, Shah P, Chen CZ, Huang W, Terse P, Sanderson P, Zheng W, Xu X
Publication: bioRxiv
Keywords: dose slection, fih, FIHSimulator, first-in-human, gastroplus, IVIVE, mechanistic absorption, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Preclinical pharmacokinetics (PK) and in vitro ADME properties of GS-441524, a potential oral agent for the treatment of Covid-19, were studied. GS-441524 was stable in vitro in liver microsomes, cytosols, and hepatocytes of mice, rats, monkeys, dogs, and humans.