QSAR-based Physiologically Based Pharmacokinetic (PBPK) Modeling for 34 Fentanyl Analogs: Model Validation, Human Pharmacokinetic Prediction and Abuse Risk Insights

QSAR-based Physiologically Based Pharmacokinetic (PBPK) Modeling for 34 Fentanyl Analogs: Model Validation, Human Pharmacokinetic Prediction and Abuse Risk Insights

Publication: Front Pharmacol
Software: GastroPlus®

Fentanyl analogs, as emerging new psychoactive substances (NPS), pose a global public health threat due to widespread abuse, high toxicity, and frequent overdose fatalities.

Sensitivity Analysis of the Inputs for Bioactivity-Exposure Ratio Calculations in a NAM-based Systemic Safety Toolbox

Sensitivity Analysis of the Inputs for Bioactivity-Exposure Ratio Calculations in a NAM-based Systemic Safety Toolbox

Publication: NAM Journal
Software: GastroPlus®

To support regulatory decision-making without animal testing, Next-Generation Risk Assessment (NGRA) frameworks leverage New Approach Methodologies (NAM).

What, This “Base” Is Not a Base? Common Misconceptions about Aqueous Ionization That May Hinder Drug Discovery and Development

What, This “Base” Is Not a Base? Common Misconceptions about Aqueous Ionization That May Hinder Drug Discovery and Development

Authors: Fraczkiewicz R
Publication: Journal of Medicinal Chemistry
Software: ADMET Predictor®
Division: Cheminformatics

The challenges of modern medicinal chemistry increase with the complexity of the chemical compounds studied.

Pharmacomicrobiomics

Pharmacomicrobiomics

Publication: Clinical Pharmacology & Therapeutics

Oral medications encounter gut commensal microbes that participate directly and indirectly in drug effects through metabolism, interactions with drug metabolites, or production of substrates that compete with drugs for drug-metabolizing enzymes, consequently influencing drug pharmacokinetics.

Physiologically Based Pharmacokinetic Modeling of Efavirenz Nanoparticles: from Animal Model to Human Extrapolation

Physiologically Based Pharmacokinetic Modeling of Efavirenz Nanoparticles: from Animal Model to Human Extrapolation

Publication: ACS Omega
Software: GastroPlus®

The present work aims to establish a formulation-specific, physiologically based pharmacokinetic (PBPK) model for efavirenz (EFV) nanocrystals that have shown increased dissolution and were produced ...

Indirect Modeling of Post-Prandial Intestinal Lymphatic Uptake of Halofantrine Using PBPK Approaches: Limitations and Implications

Indirect Modeling of Post-Prandial Intestinal Lymphatic Uptake of Halofantrine Using PBPK Approaches: Limitations and Implications

Publication: Pharmaceutics

Despite the recognized importance and distinctive characteristics of the intestinal lymphatic pathway in drug absorption, its pharmacokinetic modeling remains largely unexplored.

Innovative Triamcinolone Acetonide Microsuspension for Non-Invasive Ocular Management of Inflammation

Innovative Triamcinolone Acetonide Microsuspension for Non-Invasive Ocular Management of Inflammation

Publication: DARU Journal of Pharmaceutical Sciences

Enhancing the bioavailability of insoluble active agents in the eye through topical administration is a key focus in formulation science.

Physiologically Based Pharmacokinetic Modeling and Dose Optimization of Linezolid in Pediatric Patients With Renal Impairment

Physiologically Based Pharmacokinetic Modeling and Dose Optimization of Linezolid in Pediatric Patients With Renal Impairment

Publication: Drug Des Devel Ther
Software: GastroPlus®

Linezolid (LZD), a commonly used antimicrobial agent in clinical practice, has not undergone adequate pharmacokinetic (PK) assessment in pediatric populations with renal impairment (RI).

Differential Cannabinoid-Like Effects, Receptor Affinity and Physiologically Based Pharmacokinetics of the Synthetic Cannabinoids 4F-MDMB-BINACA, 4F-MDMB-BICA and 5F-MDMB-PICA in Mice: A Comparative Study

Differential Cannabinoid-Like Effects, Receptor Affinity and Physiologically Based Pharmacokinetics of the Synthetic Cannabinoids 4F-MDMB-BINACA, 4F-MDMB-BICA and 5F-MDMB-PICA in Mice: A Comparative Study

Publication: Toxicology and Applied Pharmacology
Software: GastroPlus®

Synthetic cannabinoid receptor agonists (SCRAs) 4F-MDMB-BINACA, 4F-MDMB-BICA, and 5F-MDMB-PICA share a “tail” group but differ in indazole/indole cores and N-fluoroalkyl chain lengths (C4 vs. C5).

In Vivo Pharmacodynamic and Pharmacokinetic Assessment of Cannabidiol-loaded Camel Milk Exosomes in Doxorubicin-Resistant Triple-Negative Breast Cancer Xenografts

In Vivo Pharmacodynamic and Pharmacokinetic Assessment of Cannabidiol-loaded Camel Milk Exosomes in Doxorubicin-Resistant Triple-Negative Breast Cancer Xenografts

Publication: AAPS PharmSciTech
Software: GastroPlus®

Cannabidiol (CBD) suffers from poor aqueous solubility and extensive first-pass metabolism, which significantly limits its oral bioavailability.

The EuroSAMPL1 pKa Blind Prediction and Reproducible Research Data Management Challenge

The EuroSAMPL1 pKa Blind Prediction and Reproducible Research Data Management Challenge

Publication: Physical Chemistry Chemical Physics
Software: ADMET Predictor®
Division: Cheminformatics

The development and testing of methods in computational chemistry for the prediction of physicochemical properties is by now a mature form of scientific research, with a number of different methods ranging from molecular mechanics simulations, over quantum calculations, to empirical and machine learning models.

Exposure–Response Analysis for Aripiprazole Once-Monthly in Patients Diagnosed With Bipolar I Disorder

Exposure–Response Analysis for Aripiprazole Once-Monthly in Patients Diagnosed With Bipolar I Disorder

Publication: Clinical Pharmacology in Drug Development

Aripiprazole once-monthly (AOM) is approved for the maintenance monotherapy treatment of bipolar I disorder (BP-I) in adults.

Dissolving Microneedle Patches for Transdermal Delivery of Paroxetine: in-vitro, ex-vivo Studies and its PBPK Modeling

Dissolving Microneedle Patches for Transdermal Delivery of Paroxetine: in-vitro, ex-vivo Studies and its PBPK Modeling

Publication: Ther Deliv
Software: GastroPlus®
Division: PBPK

Paroxetine HCl (PRX-HCl), an antidepressant, has poor water solubility and low oral bioavailability with 50% being metabolized in the liver.

Building Confidence in PBK Model Predictions in the Absence of Human Kinetic Data: Benzophenone-4 Case Study

Building Confidence in PBK Model Predictions in the Absence of Human Kinetic Data: Benzophenone-4 Case Study

Publication: Altex
Software: GastroPlus®

This study aimed to develop a physiologically based kinetic (PBK) model for benzophenone-4 (BP-4) in humans based on in vitro and in silico input data and to achieve scientific confidence in predicted internal...