The evaluation of drug-plasma protein binding interaction on immobilized human serum albumin stationary phase, aided by different computational approaches

The evaluation of drug-plasma protein binding interaction on immobilized human serum albumin stationary phase, aided by different computational approaches

Authors: Obradović D, Radan M, Đikić T, Oljacic S, Nikolic K
Publication: J Pharm Biomed Anal
Keywords: Drug-plasma protein binding affinity, human serum albumin, Molecular characterization, molecular docking, Retention behaviour
Software: ADMET Predictor®

The drug-human serum albumin binding interaction was evaluated on a stationary phase immobilized with human serum albumin using a mixture of phosphate buffer (pH 7.0) and acetonitrile modifier as mobile phase.

Prediction of tissue and urine concentrations of 2-phenoxyethanol and its metabolite 2-phenoxyacetic acid in rat and human after oral and dermal exposures via GastroPlus™ physiologically based pharmacokinetic modelling

Prediction of tissue and urine concentrations of 2-phenoxyethanol and its metabolite 2-phenoxyacetic acid in rat and human after oral and dermal exposures via GastroPlus™ physiologically based pharmacokinetic modelling

Authors: Zhang F, LeBaron MJ, Marty MS
Publication: SAR QSAR Environ Res
Keywords: animal translation, dermal absorption, gastroplus, mechanistic absorption, pbk model, PBPK modeling, physiologically based pharmacokinetics, risk assessment, safety exposure
Software: GastroPlus®

A physiologically based pharmacokinetic (PBPK) model for the important chemical phenoxyethanol (PhE) and its metabolite phenoxyacetic acid (PhAA) was built via GastroPlusTM...

Exploration of the Plausible Mechanism of Ethambutol Induced Ocular Toxicity by Using Proteomics Informed Physiologically Based Pharmacokinetic (PBPK) Modeling

Exploration of the Plausible Mechanism of Ethambutol Induced Ocular Toxicity by Using Proteomics Informed Physiologically Based Pharmacokinetic (PBPK) Modeling

Authors: Balhara A, Ladumor MK, Nankar RP, Syed SD, Giri S, Prasad B, Singh S
Publication: Pharm Res
Keywords: eye toxicity, gastroplus, mechanistic absorption model, metabolite tracking, ocular exposure, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Ethambutol (EMB) is a first-line anti-tubercular drug that is known to cause optic neuropathy.

Use In Silico and In Vitro Methods to Screen Hepatotoxic Chemicals and CYP450 Enzyme Inhibitors

Use In Silico and In Vitro Methods to Screen Hepatotoxic Chemicals and CYP450 Enzyme Inhibitors

Authors: Liu Y
Publication: Methods Mol Biol
Keywords: CYP Enzymes, hepatotoxicity, Human liver cell models, in silico, in vitro, inhibitor, QSAR
Software: ADMET Predictor®

In silico and in vitro methods have emerged as valuable tools to rapidly screen and prioritize large numbers of chemicals including new drug entities, food ingredients, and environmental compounds for further in vivo analysis.

Quantitative Systems Pharmacology Modeling of FGF19 Pathway Using NAFLDsym Prospectively Predicted Liver Fat and Serum Biomarker Responses to MET409 in NASH Patients

Quantitative Systems Pharmacology Modeling of FGF19 Pathway Using NAFLDsym Prospectively Predicted Liver Fat and Serum Biomarker Responses to MET409 in NASH Patients

Authors: Yang K, Woodhead JL, Kenz Z, Generaux GT, Siler SQ
Conference: ASCPT
Keywords: FGF19, fibroblasts, NAFLDsym, NASH, nonalcoholic steatohepatitis (NASH), qsp, QSP modeling, QST, quantitative systems pharmacology (QSP), Quantitative Systems Toxicology (QST)
Software: NAFLDsym®
Division: DILIsym Services

Treatment of nonalcoholic steatohepatitis (NASH) is a significant unmet medical need. In this work...

Proof-of-concept Simulations Using BIOLOGXsym, a Novel Quantitative Systems Toxicology (QST) Modeling Platform for Predicting Biologics-induced Liver Injury (BILI), Recapitulate Clinically Observed Hepatotoxicity of GGF2

Proof-of-concept Simulations Using BIOLOGXsym, a Novel Quantitative Systems Toxicology (QST) Modeling Platform for Predicting Biologics-induced Liver Injury (BILI), Recapitulate Clinically Observed Hepatotoxicity of GGF2

Authors: Beaudoin J, Vernetti L, Taylor DL, Gough A, Clemens L, Battista C, Siler SQ, Shoda LKM, Howell BA, Yang K
Conference: ASCPT
Keywords: (v)LAMPS, BILI, biochemistry, biologics, BIOLOGXsym, biomarkers, biomimetic, clinical trials, gastroplus, GGF2, liver, Microphysiology systems, pathophysiology, QST, Quantitative Systems Toxicology (QST), treatment
Software: BIOLOGXsym, GastroPlus®
Division: DILIsym Services

While biologics continue to address various unmet medical needs, BILI can terminate clinical development...

Model-based meta-analysis of relapsing mouse model studies from the critical path to tuberculosis drug regimens initiative database

Model-based meta-analysis of relapsing mouse model studies from the critical path to tuberculosis drug regimens initiative database

Authors: Berg A, Clary J, Hanna D, Nuermberger E, Lenaerts A, Ammerman N, Ramey M, Hartley D, Hermann D
Publication: Antimicrobial Agents and Chemotherapy
Keywords: model-based meta-analysis, modeling and simulation, Mycobacterium, Mycobacterium tuberculosis, relapsing mouse model, tuberculosis

erculosis (TB), the disease caused by Mycobacterium tuberculosis (Mtb), remains a leading infectious disease-related cause of death worldwide, necessitating the development of new

Discovery and Preclinical Pharmacology of INE963, a Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cures in Uncomplicated Malaria

Discovery and Preclinical Pharmacology of INE963, a Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cures in Uncomplicated Malaria

Authors: Taft BR, Yokokawa F, Kirrane T, Mata AC, Huang R, Blaquiere N, Waldron G, Zou B, Simon O, Vankadara S, Chan WL, Ding M, Sim S, Straimer J, Guiguemde A, Lakshminarayana SB, Jain JP, Bodenreider C, Thompson C, Lanshoeft C, Shu W, Fang E, Qumber J, Chan K, Pei L, Chen YL, Schulz H, Abas SN, Ang X, Liu Y, Angulo-Barturen I, Jimenez-Diaz MB, Gamo, FJ, Crespo-Fernandez B, Rosenthal PJ, Tumwebaze P, Cooper RA, Campo B, Campbell S, Wagner J, Diagana TT, Sarko C
Publication: J Med Chem
Keywords: dose selection, fih, gastroplus, machine learning, mechanistic absorption, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

A series of 5-aryl-2-amino-imidazothiadiazole (ITD) derivatives were identified by a phenotype-based high-throughput screening using a blood stage Plasmodium falciparum (Pf) growth inhibition assay.